CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	no	C2V	¹A₁
1	2	yes	C2	¹A

Conformer 1 (C2V)

Jump to S1C2

Energy calculated at B3PW91/6-311G*

	hartrees
Energy at 0K	-312.241793
Energy at 298.15K	-312.257313
HF Energy	-312.241793
Nuclear repulsion energy	315.029649

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at B3PW91/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3112	2996	55.69
2	A₁	3048	2934	59.49
3	A₁	3035	2922	20.16
4	A₁	2964	2853	102.94
5	A₁	1546	1488	3.54
6	A₁	1520	1463	9.53
7	A₁	1504	1448	0.36
8	A₁	1465	1410	0.22
9	A₁	1423	1370	2.92
10	A₁	1345	1295	2.19
11	A₁	1182	1138	2.23
12	A₁	1075	1035	7.79
13	A₁	1017	979	19.95
14	A₁	930	895	8.07
15	A₁	434	418	0.48
16	A₁	320	308	0.27
17	A₁	104	100	0.12
18	A₂	3106	2990	0.00
19	A₂	3079	2964	0.00
20	A₂	2984	2873	0.00
21	A₂	1515	1458	0.00
22	A₂	1327	1278	0.00
23	A₂	1278	1230	0.00
24	A₂	1183	1139	0.00
25	A₂	901	867	0.00
26	A₂	767	738	0.00
27	A₂	233	224	0.00
28	A₂	139	133	0.00
29	A₂	75	72	0.00
30	B₁	3106	2990	151.57
31	B₁	3079	2964	4.56
32	B₁	2982	2870	124.23
33	B₁	1515	1458	19.35
34	B₁	1331	1281	1.18
35	B₁	1286	1238	3.92
36	B₁	1205	1160	4.40
37	B₁	915	881	3.96
38	B₁	770	741	4.20
39	B₁	236	227	0.25
40	B₁	159	153	5.35
41	B₁	57	55	0.24
42	B₂	3112	2996	24.76
43	B₂	3047	2933	4.24
44	B₂	3035	2921	46.44
45	B₂	2951	2841	13.96
46	B₂	1528	1471	12.02
47	B₂	1517	1460	0.52
48	B₂	1503	1447	1.67
49	B₂	1422	1369	5.75
50	B₂	1417	1364	40.75
51	B₂	1332	1282	7.53
52	B₂	1171	1127	252.33
53	B₂	1132	1090	3.03
54	B₂	1063	1023	0.18
55	B₂	905	871	2.25
56	B₂	516	497	5.64
57	B₂	251	242	0.77

Unscaled Zero Point Vibrational Energy (zpe) 42573.1 cm^-1
Scaled (by 0.9627) Zero Point Vibrational Energy (zpe) 40985.1 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at B3PW91/6-311G*

A	B	C
0.45576	0.02659	0.02585

See section I.F.4 to change rotational constant units

Geometric Data calculated at B3PW91/6-311G*

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.383
C2	0.000	1.176	-0.394
C3	0.000	-1.176	-0.394
C4	0.000	2.377	0.531
C5	0.000	-2.377	0.531
C6	0.000	3.700	-0.226
C7	0.000	-3.700	-0.226
H8	0.887	1.197	-1.050
H9	-0.887	1.197	-1.050
H10	-0.887	-1.197	-1.050
H11	0.887	-1.197	-1.050
H12	0.877	2.311	1.184
H13	-0.877	2.311	1.184
H14	-0.877	-2.311	1.184
H15	0.877	-2.311	1.184
H16	0.000	4.549	0.463
H17	-0.883	3.799	-0.866
H18	0.883	3.799	-0.866
H19	0.000	-4.549	0.463
H20	0.883	-3.799	-0.866
H21	-0.883	-3.799	-0.866

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19	H20	H21
O1		1.4095	1.4095	2.3819	2.3819	3.7501	3.7501	2.0676	2.0676	2.0676	2.0676	2.5979	2.5979	2.5979	2.5979	4.5501	4.0954	4.0954	4.5501	4.0954	4.0954
C2	1.4095		2.3520	1.5162	3.6718	2.5300	4.8792	1.1033	1.1033	2.6173	2.6173	2.1322	2.1322	3.9261	3.9261	3.4805	2.8077	2.8077	5.7891	5.0748	5.0748
C3	1.4095	2.3520		3.6718	1.5162	4.8792	2.5300	2.6173	2.6173	1.1033	1.1033	3.9261	3.9261	2.1322	2.1322	5.7891	5.0748	5.0748	3.4805	2.8077	2.8077
C4	2.3819	1.5162	3.6718		4.7547	1.5241	6.1246	2.1632	2.1632	4.0083	4.0083	1.0954	1.0954	4.8137	4.8137	2.1731	2.1799	2.1799	6.9271	6.3937	6.3937
C5	2.3819	3.6718	1.5162	4.7547		6.1246	1.5241	4.0083	4.0083	2.1632	2.1632	4.8137	4.8137	1.0954	1.0954	6.9271	6.3937	6.3937	2.1731	2.1799	2.1799
C6	3.7501	2.5300	4.8792	1.5241	6.1246		7.4007	2.7804	2.7804	5.0453	5.0453	2.1652	2.1652	6.2359	6.2359	1.0931	1.0950	1.0950	8.2784	7.5784	7.5784
C7	3.7501	4.8792	2.5300	6.1246	1.5241	7.4007		5.0453	5.0453	2.7804	2.7804	6.2359	6.2359	2.1652	2.1652	8.2784	7.5784	7.5784	1.0931	1.0950	1.0950
H8	2.0676	1.1033	2.6173	2.1632	4.0083	2.7804	5.0453		1.7730	2.9798	2.3949	2.4963	3.0564	4.5176	4.1592	3.7831	3.1517	2.6082	6.0085	5.0000	5.3038
H9	2.0676	1.1033	2.6173	2.1632	4.0083	2.7804	5.0453	1.7730		2.3949	2.9798	3.0564	2.4963	4.1592	4.5176	3.7831	2.6082	3.1517	6.0085	5.3038	5.0000
H10	2.0676	2.6173	1.1033	4.0083	2.1632	5.0453	2.7804	2.9798	2.3949		1.7730	4.5176	4.1592	2.4963	3.0564	6.0085	5.0000	5.3038	3.7831	3.1517	2.6082
H11	2.0676	2.6173	1.1033	4.0083	2.1632	5.0453	2.7804	2.3949	2.9798	1.7730		4.1592	4.5176	3.0564	2.4963	6.0085	5.3038	5.0000	3.7831	2.6082	3.1517
H12	2.5979	2.1322	3.9261	1.0954	4.8137	2.1652	6.2359	2.4963	3.0564	4.5176	4.1592		1.7542	4.9428	4.6210	2.5103	3.0846	2.5333	6.9532	6.4443	6.6803
H13	2.5979	2.1322	3.9261	1.0954	4.8137	2.1652	6.2359	3.0564	2.4963	4.1592	4.5176	1.7542		4.6210	4.9428	2.5103	2.5333	3.0846	6.9532	6.6803	6.4443
H14	2.5979	3.9261	2.1322	4.8137	1.0954	6.2359	2.1652	4.5176	4.1592	2.4963	3.0564	4.9428	4.6210		1.7542	6.9532	6.4443	6.6803	2.5103	3.0846	2.5333
H15	2.5979	3.9261	2.1322	4.8137	1.0954	6.2359	2.1652	4.1592	4.5176	3.0564	2.4963	4.6210	4.9428	1.7542		6.9532	6.6803	6.4443	2.5103	2.5333	3.0846
H16	4.5501	3.4805	5.7891	2.1731	6.9271	1.0931	8.2784	3.7831	3.7831	6.0085	6.0085	2.5103	2.5103	6.9532	6.9532		1.7629	1.7629	9.0988	8.4996	8.4996
H17	4.0954	2.8077	5.0748	2.1799	6.3937	1.0950	7.5784	3.1517	2.6082	5.0000	5.3038	3.0846	2.5333	6.4443	6.6803	1.7629		1.7656	8.4996	7.8007	7.5983
H18	4.0954	2.8077	5.0748	2.1799	6.3937	1.0950	7.5784	2.6082	3.1517	5.3038	5.0000	2.5333	3.0846	6.6803	6.4443	1.7629	1.7656		8.4996	7.5983	7.8007
H19	4.5501	5.7891	3.4805	6.9271	2.1731	8.2784	1.0931	6.0085	6.0085	3.7831	3.7831	6.9532	6.9532	2.5103	2.5103	9.0988	8.4996	8.4996		1.7629	1.7629
H20	4.0954	5.0748	2.8077	6.3937	2.1799	7.5784	1.0950	5.0000	5.3038	3.1517	2.6082	6.4443	6.6803	3.0846	2.5333	8.4996	7.8007	7.5983	1.7629		1.7656
H21	4.0954	5.0748	2.8077	6.3937	2.1799	7.5784	1.0950	5.3038	5.0000	2.6082	3.1517	6.6803	6.4443	2.5333	3.0846	8.4996	7.5983	7.8007	1.7629	1.7656

picture of di-n-propyl ether state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	108.951	O1	C2	H8	110.137
O1	C2	H9	110.137	O1	C3	C5	108.951
O1	C3	H10	110.137	O1	C3	H11	110.137
C2	O1	C3	113.093	C2	C4	C6	112.637
C2	C4	H12	108.376	C2	C4	H13	108.376
C3	C5	C7	112.637	C3	C5	H14	108.376
C3	C5	H15	108.376	C4	C2	H8	110.340
C4	C2	H9	110.340	C4	C6	H16	111.189
C4	C6	H17	111.629	C4	C6	H18	111.629
C5	C3	H10	110.340	C5	C3	H11	110.340
C5	C7	H19	111.189	C5	C7	H20	111.629
C5	C7	H21	111.629	C6	C4	H12	110.418
C6	C4	H13	110.418	C7	C5	H14	110.418
C7	C5	H15	110.418	H8	C2	H9	106.925
H10	C3	H11	106.925	H12	C4	H13	106.387
H14	C5	H15	106.387	H16	C6	H17	107.350
H16	C6	H18	107.350	H17	C6	H18	107.461
H19	C7	H20	107.350	H19	C7	H21	107.350
H20	C7	H21	107.461

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-311G* Charges (e)

Number	Element	Mulliken
1	O	-0.338
2	C	-0.189
3	C	-0.189
4	C	-0.462
5	C	-0.462
6	C	-0.662
7	C	-0.662
8	H	0.186
9	H	0.186
10	H	0.186
11	H	0.186
12	H	0.223
13	H	0.223
14	H	0.223
15	H	0.223
16	H	0.227
17	H	0.218
18	H	0.218
19	H	0.227
20	H	0.218
21	H	0.218

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	-0.929	0.929
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.951	0.000	0.000
y	0.000	-44.089	0.000
z	0.000	0.000	-47.401

Traceless
	x	y	z
x	-0.207	0.000	0.000
y	0.000	2.588	0.000
z	0.000	0.000	-2.381

Polar
3z²-r²	-4.762
x²-y²	-1.863
xy	0.000
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	9.564	0.000	0.000
y	0.000	13.615	0.000
z	0.000	0.000	10.042

<r²> (average value of r²) Å²

<r²>	433.378
(<r²>)^1/2	20.818

Conformer 2 (C2)

Jump to S1C1

Energy calculated at B3PW91/6-311G*

	hartrees
Energy at 0K	-312.242492
Energy at 298.15K	-312.258214
HF Energy	-312.242492
Nuclear repulsion energy	325.278436

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at B3PW91/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3131	3014	11.02
2	A	3105	2989	67.27
3	A	3075	2960	12.67
4	A	3040	2927	1.05
5	A	3038	2925	12.57
6	A	2990	2878	9.63
7	A	2964	2853	108.83
8	A	1541	1484	4.73
9	A	1523	1466	5.27
10	A	1509	1452	7.43
11	A	1487	1432	0.83
12	A	1458	1403	2.40
13	A	1419	1366	2.87
14	A	1383	1332	0.02
15	A	1326	1276	3.43
16	A	1280	1232	0.18
17	A	1186	1142	6.09
18	A	1150	1107	10.72
19	A	1094	1053	8.25
20	A	964	928	8.36
21	A	927	892	7.75
22	A	908	874	0.15
23	A	754	726	0.17
24	A	483	465	0.14
25	A	333	320	0.28
26	A	269	259	0.49
27	A	166	160	0.06
28	A	112	108	0.02
29	A	45	43	0.00
30	B	3130	3013	58.89
31	B	3105	2989	40.20
32	B	3075	2960	35.00
33	B	3040	2926	61.05
34	B	3039	2925	80.11
35	B	2987	2875	113.44
36	B	2952	2842	15.12
37	B	1522	1465	2.89
38	B	1521	1464	12.59
39	B	1507	1451	13.29
40	B	1487	1432	6.83
41	B	1421	1368	18.92
42	B	1404	1352	32.61
43	B	1379	1328	12.29
44	B	1316	1267	3.57
45	B	1289	1241	6.82
46	B	1188	1144	24.47
47	B	1172	1128	162.15
48	B	1115	1074	21.81
49	B	1034	996	38.50
50	B	940	905	1.17
51	B	887	854	0.45
52	B	788	759	2.72
53	B	501	482	1.55
54	B	324	312	0.45
55	B	219	211	2.38
56	B	169	163	4.48
57	B	77	74	1.38

Unscaled Zero Point Vibrational Energy (zpe) 42622.6 cm^-1
Scaled (by 0.9627) Zero Point Vibrational Energy (zpe) 41032.8 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at B3PW91/6-311G*

A	B	C
0.17998	0.03703	0.03525

See section I.F.4 to change rotational constant units

Geometric Data calculated at B3PW91/6-311G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.111
C2	0.023	1.177	0.888
C3	-0.023	-1.177	0.888
C4	0.000	2.383	-0.032
C5	0.000	-2.383	-0.032
C6	-1.263	2.474	-0.880
C7	1.263	-2.474	-0.880
H8	-0.847	1.196	1.566
H9	0.926	1.192	1.519
H10	0.847	-1.196	1.566
H11	-0.926	-1.192	1.519
H12	0.884	2.342	-0.678
H13	0.109	3.283	0.586
H14	-0.884	-2.342	-0.678
H15	-0.109	-3.283	0.586
H16	-1.238	3.347	-1.539
H17	-1.379	1.584	-1.501
H18	-2.157	2.560	-0.252
H19	1.238	-3.347	-1.539
H20	1.379	-1.584	-1.501
H21	2.157	-2.560	-0.252

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19	H20	H21
O1		1.4101	1.4101	2.3872	2.3872	2.9495	2.9495	2.0659	2.0643	2.0659	2.0643	2.6243	3.3186	2.6243	3.3186	3.9312	2.6478	3.3672	3.9312	2.6478	3.3672
C2	1.4101		2.3535	1.5171	3.6764	2.5420	4.2417	1.1037	1.1023	2.6020	2.6284	2.1336	2.1293	3.9562	4.4713	3.4909	2.7998	2.8221	5.2749	3.8948	4.4516
C3	1.4101	2.3535		3.6764	1.5171	4.2417	2.5420	2.6020	2.6284	1.1037	1.1023	3.9562	4.4713	2.1336	2.1293	5.2749	3.8948	4.4516	3.4909	2.7998	2.8221
C4	2.3872	1.5171	3.6764		4.7659	1.5242	5.0900	2.1637	2.1636	4.0103	4.0054	1.0961	1.0968	4.8498	5.7002	2.1753	2.1677	2.1755	6.0525	4.4497	5.3976
C5	2.3872	3.6764	1.5171	4.7659		5.0900	1.5242	4.0103	4.0054	2.1637	2.1636	4.8498	5.7002	1.0961	1.0968	6.0525	4.4497	5.3976	2.1753	2.1677	2.1755
C6	2.9495	2.5420	4.2417	1.5242	5.0900		5.5564	2.7911	3.4917	4.8899	4.3941	2.1609	2.1642	4.8349	6.0518	1.0938	1.0918	1.0953	6.3698	4.8827	6.1186
C7	2.9495	4.2417	2.5420	5.0900	1.5242	5.5564		4.8899	4.3941	2.7911	3.4917	4.8349	6.0518	2.1609	2.1642	6.3698	4.8827	6.1186	1.0938	1.0918	1.0953
H8	2.0659	1.1037	2.6020	2.1637	4.0103	2.7911	4.8899		1.7744	2.9318	2.3899	3.0578	2.4958	4.1900	4.6440	3.7975	3.1377	2.6235	5.8846	4.7010	5.1422
H9	2.0643	1.1023	2.6284	2.1636	4.0054	3.4917	4.3941	1.7744		2.3899	3.0191	2.4802	2.4310	4.5377	4.6865	4.3215	3.8197	3.8098	5.4815	4.1273	4.3276
H10	2.0659	2.6020	1.1037	4.0103	2.1637	4.8899	2.7911	2.9318	2.3899		1.7744	4.1900	4.6440	3.0578	2.4958	5.8846	4.7010	5.1422	3.7975	3.1377	2.6235
H11	2.0643	2.6284	1.1023	4.0054	2.1636	4.3941	3.4917	2.3899	3.0191	1.7744		4.5377	4.6865	2.4802	2.4310	5.4815	4.1273	4.3276	4.3215	3.8197	3.8098
H12	2.6243	2.1336	3.9562	1.0961	4.8498	2.1609	4.8349	3.0578	2.4802	4.1900	4.5377		1.7567	5.0057	5.8494	2.5006	2.5242	3.0786	5.7638	4.0416	5.0820
H13	3.3186	2.1293	4.4713	1.0968	5.7002	2.1642	6.0518	2.4958	2.4310	4.6440	4.6865	1.7567		5.8494	6.5688	2.5163	3.0748	2.5214	7.0526	5.4459	6.2478
H14	2.6243	3.9562	2.1336	4.8498	1.0961	4.8349	2.1609	4.1900	4.5377	3.0578	2.4802	5.0057	5.8494		1.7567	5.7638	4.0416	5.0820	2.5006	2.5242	3.0786
H15	3.3186	4.4713	2.1293	5.7002	1.0968	6.0518	2.1642	4.6440	4.6865	2.4958	2.4310	5.8494	6.5688	1.7567		7.0526	5.4459	6.2478	2.5163	3.0748	2.5214
H16	3.9312	3.4909	5.2749	2.1753	6.0525	1.0938	6.3698	3.7975	4.3215	5.8846	5.4815	2.5006	2.5163	5.7638	7.0526		1.7685	1.7663	7.1366	5.5824	6.9332
H17	2.6478	2.7998	3.8948	2.1677	4.4497	1.0918	4.8827	3.1377	3.8197	4.7010	4.1273	2.5242	3.0748	4.0416	5.4459	1.7685		1.7658	5.5824	4.2006	5.5891
H18	3.3672	2.8221	4.4516	2.1755	5.3976	1.0953	6.1186	2.6235	3.8098	5.1422	4.3276	3.0786	2.5214	5.0820	6.2478	1.7663	1.7658		6.9332	5.5891	6.6951
H19	3.9312	5.2749	3.4909	6.0525	2.1753	6.3698	1.0938	5.8846	5.4815	3.7975	4.3215	5.7638	7.0526	2.5006	2.5163	7.1366	5.5824	6.9332		1.7685	1.7663
H20	2.6478	3.8948	2.7998	4.4497	2.1677	4.8827	1.0918	4.7010	4.1273	3.1377	3.8197	4.0416	5.4459	2.5242	3.0748	5.5824	4.2006	5.5891	1.7685		1.7658
H21	3.3672	4.4516	2.8221	5.3976	2.1755	6.1186	1.0953	5.1422	4.3276	2.6235	3.8098	5.0820	6.2478	3.0786	2.5214	6.9332	5.5891	6.6951	1.7663	1.7658

picture of di-n-propyl ether state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	109.227	O1	C2	H8	109.935
O1	C2	H9	109.895	O1	C3	C5	109.227
O1	C3	H10	109.935	O1	C3	H11	109.895
C2	O1	C3	113.135	C2	C4	C6	113.401
C2	C4	H12	108.389	C2	C4	H13	108.021
C3	C5	C7	113.401	C3	C5	H14	108.389
C3	C5	H15	108.021	C4	C2	H8	110.300
C4	C2	H9	110.373	C4	C6	H16	111.323
C4	C6	H17	110.831	C4	C6	H18	111.242
C5	C3	H10	110.300	C5	C3	H11	110.373
C5	C7	H19	111.323	C5	C7	H20	110.831
C5	C7	H21	111.242	C6	C4	H12	110.041
C6	C4	H13	110.254	C7	C5	H14	110.041
C7	C5	H15	110.254	H8	C2	H9	107.090
H10	C3	H11	107.090	H12	C4	H13	106.472
H14	C5	H15	106.472	H16	C6	H17	108.025
H16	C6	H18	107.578	H17	C6	H18	107.678
H19	C7	H20	108.025	H19	C7	H21	107.578
H20	C7	H21	107.678

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-311G* Charges (e)

Number	Element	Mulliken
1	O	-0.338
2	C	-0.205
3	C	-0.205
4	C	-0.459
5	C	-0.459
6	C	-0.653
7	C	-0.653
8	H	0.187
9	H	0.197
10	H	0.187
11	H	0.197
12	H	0.223
13	H	0.212
14	H	0.223
15	H	0.212
16	H	0.219
17	H	0.238
18	H	0.211
19	H	0.219
20	H	0.238
21	H	0.211

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	1.019	1.019
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.038	0.396	0.000
y	0.396	-44.085	0.000
z	0.000	0.000	-45.969

Traceless
	x	y	z
x	-2.012	0.396	0.000
y	0.396	2.419	0.000
z	0.000	0.000	-0.407

Polar
3z²-r²	-0.815
x²-y²	-2.954
xy	0.396
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	10.219	-0.496	0.000
y	-0.496	12.329	0.000
z	0.000	0.000	10.372

<r²> (average value of r²) Å²

<r²>	344.934
(<r²>)^1/2	18.572

All results from a given calculation for C₃H₇OC₃H₇ (di-n-propyl ether)

using model chemistry: B3PW91/6-311G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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All results from a given calculation for C3H7OC3H7 (di-n-propyl ether)

using model chemistry: B3PW91/6-311G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

All results from a given calculation for C₃H₇OC₃H₇ (di-n-propyl ether)