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 B3PW91/6-31G*

	hartrees
Energy at 0K	-312.176619
Energy at 298.15K	-312.192129
HF Energy	-312.176619
Nuclear repulsion energy	314.673865

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 B3PW91/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3136	3001	45.14
2	A₁	3065	2932	52.89
3	A₁	3053	2921	14.73
4	A₁	2973	2845	92.65
5	A₁	1562	1495	0.67
6	A₁	1533	1467	7.13
7	A₁	1519	1454	0.09
8	A₁	1473	1409	0.72
9	A₁	1437	1374	2.03
10	A₁	1352	1293	2.49
11	A₁	1187	1135	2.47
12	A₁	1081	1034	6.92
13	A₁	1025	981	18.30
14	A₁	933	893	7.72
15	A₁	435	416	0.46
16	A₁	320	306	0.22
17	A₁	104	99	0.19
18	A₂	3128	2993	0.00
19	A₂	3102	2968	0.00
20	A₂	2996	2867	0.00
21	A₂	1526	1460	0.00
22	A₂	1328	1271	0.00
23	A₂	1279	1224	0.00
24	A₂	1189	1137	0.00
25	A₂	905	865	0.00
26	A₂	771	738	0.00
27	A₂	235	224	0.00
28	A₂	141	135	0.00
29	A₂	77	74	0.00
30	B₁	3128	2993	122.51
31	B₁	3102	2968	7.23
32	B₁	2994	2864	122.82
33	B₁	1526	1460	15.35
34	B₁	1330	1273	0.45
35	B₁	1287	1231	3.42
36	B₁	1212	1160	4.08
37	B₁	918	878	3.66
38	B₁	773	740	4.42
39	B₁	237	226	0.32
40	B₁	162	155	5.15
41	B₁	57	55	0.27
42	B₂	3136	3001	20.95
43	B₂	3064	2932	3.88
44	B₂	3053	2921	40.44
45	B₂	2961	2833	13.90
46	B₂	1542	1475	11.51
47	B₂	1531	1464	0.15
48	B₂	1518	1452	2.05
49	B₂	1436	1374	2.04
50	B₂	1425	1363	45.75
51	B₂	1337	1279	17.16
52	B₂	1188	1136	241.14
53	B₂	1137	1088	1.42
54	B₂	1067	1021	0.01
55	B₂	909	870	2.42
56	B₂	516	493	5.04
57	B₂	251	240	0.69

Unscaled Zero Point Vibrational Energy (zpe) 42830.2 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 40975.6 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 B3PW91/6-31G*

A	B	C
0.45359	0.02655	0.02581

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

Geometric Data calculated at B3PW91/6-31G*

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.384
C2	0.000	1.176	-0.394
C3	0.000	-1.176	-0.394
C4	0.000	2.379	0.533
C5	0.000	-2.379	0.533
C6	0.000	3.703	-0.227
C7	0.000	-3.703	-0.227
H8	0.887	1.201	-1.053
H9	-0.887	1.201	-1.053
H10	-0.887	-1.201	-1.053
H11	0.887	-1.201	-1.053
H12	0.879	2.314	1.186
H13	-0.879	2.314	1.186
H14	-0.879	-2.314	1.186
H15	0.879	-2.314	1.186
H16	0.000	4.553	0.464
H17	-0.885	3.798	-0.868
H18	0.885	3.798	-0.868
H19	0.000	-4.553	0.464
H20	0.885	-3.798	-0.868
H21	-0.885	-3.798	-0.868

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		1.4100	1.4100	2.3840	2.3840	3.7533	3.7533	2.0722	2.0722	2.0722	2.0722	2.6022	2.6022	2.6022	2.6022	4.5542	4.0958	4.0958	4.5542	4.0958	4.0958
C2	1.4100		2.3513	1.5195	3.6739	2.5332	4.8818	1.1054	1.1054	2.6207	2.6207	2.1370	2.1370	3.9306	3.9306	3.4851	2.8079	2.8079	5.7930	5.0739	5.0739
C3	1.4100	2.3513		3.6739	1.5195	4.8818	2.5332	2.6207	2.6207	1.1054	1.1054	3.9306	3.9306	2.1370	2.1370	5.7930	5.0739	5.0739	3.4851	2.8079	2.8079
C4	2.3840	1.5195	3.6739		4.7586	1.5265	6.1298	2.1662	2.1662	4.0149	4.0149	1.0971	1.0971	4.8196	4.8196	2.1753	2.1814	2.1814	6.9331	6.3957	6.3957
C5	2.3840	3.6739	1.5195	4.7586		6.1298	1.5265	4.0149	4.0149	2.1662	2.1662	4.8196	4.8196	1.0971	1.0971	6.9331	6.3957	6.3957	2.1753	2.1814	2.1814
C6	3.7533	2.5332	4.8818	1.5265	6.1298		7.4065	2.7809	2.7809	5.0516	5.0516	2.1676	2.1676	6.2433	6.2433	1.0952	1.0969	1.0969	8.2855	7.5805	7.5805
C7	3.7533	4.8818	2.5332	6.1298	1.5265	7.4065		5.0516	5.0516	2.7809	2.7809	6.2433	6.2433	2.1676	2.1676	8.2855	7.5805	7.5805	1.0952	1.0969	1.0969
H8	2.0722	1.1054	2.6207	2.1662	4.0149	2.7809	5.0516		1.7746	2.9859	2.4013	2.5006	3.0617	4.5264	4.1674	3.7854	3.1498	2.6040	6.0164	5.0021	5.3068
H9	2.0722	1.1054	2.6207	2.1662	4.0149	2.7809	5.0516	1.7746		2.4013	2.9859	3.0617	2.5006	4.1674	4.5264	3.7854	2.6040	3.1498	6.0164	5.3068	5.0021
H10	2.0722	2.6207	1.1054	4.0149	2.1662	5.0516	2.7809	2.9859	2.4013		1.7746	4.5264	4.1674	2.5006	3.0617	6.0164	5.0021	5.3068	3.7854	3.1498	2.6040
H11	2.0722	2.6207	1.1054	4.0149	2.1662	5.0516	2.7809	2.4013	2.9859	1.7746		4.1674	4.5264	3.0617	2.5006	6.0164	5.3068	5.0021	3.7854	2.6040	3.1498
H12	2.6022	2.1370	3.9306	1.0971	4.8196	2.1676	6.2433	2.5006	3.0617	4.5264	4.1674		1.7587	4.9512	4.6284	2.5119	3.0875	2.5338	6.9613	6.4480	6.6850
H13	2.6022	2.1370	3.9306	1.0971	4.8196	2.1676	6.2433	3.0617	2.5006	4.1674	4.5264	1.7587		4.6284	4.9512	2.5119	2.5338	3.0875	6.9613	6.6850	6.4480
H14	2.6022	3.9306	2.1370	4.8196	1.0971	6.2433	2.1676	4.5264	4.1674	2.5006	3.0617	4.9512	4.6284		1.7587	6.9613	6.4480	6.6850	2.5119	3.0875	2.5338
H15	2.6022	3.9306	2.1370	4.8196	1.0971	6.2433	2.1676	4.1674	4.5264	3.0617	2.5006	4.6284	4.9512	1.7587		6.9613	6.6850	6.4480	2.5119	2.5338	3.0875
H16	4.5542	3.4851	5.7930	2.1753	6.9331	1.0952	8.2855	3.7854	3.7854	6.0164	6.0164	2.5119	2.5119	6.9613	6.9613		1.7682	1.7682	9.1069	8.5031	8.5031
H17	4.0958	2.8079	5.0739	2.1814	6.3957	1.0969	7.5805	3.1498	2.6040	5.0021	5.3068	3.0875	2.5338	6.4480	6.6850	1.7682		1.7699	8.5031	7.7995	7.5960
H18	4.0958	2.8079	5.0739	2.1814	6.3957	1.0969	7.5805	2.6040	3.1498	5.3068	5.0021	2.5338	3.0875	6.6850	6.4480	1.7682	1.7699		8.5031	7.5960	7.7995
H19	4.5542	5.7930	3.4851	6.9331	2.1753	8.2855	1.0952	6.0164	6.0164	3.7854	3.7854	6.9613	6.9613	2.5119	2.5119	9.1069	8.5031	8.5031		1.7682	1.7682
H20	4.0958	5.0739	2.8079	6.3957	2.1814	7.5805	1.0969	5.0021	5.3068	3.1498	2.6040	6.4480	6.6850	3.0875	2.5338	8.5031	7.7995	7.5960	1.7682		1.7699
H21	4.0958	5.0739	2.8079	6.3957	2.1814	7.5805	1.0969	5.3068	5.0021	2.6040	3.1498	6.6850	6.4480	2.5338	3.0875	8.5031	7.5960	7.7995	1.7682	1.7699

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	108.876	O1	C2	H8	110.355
O1	C2	H9	110.355	O1	C3	C5	108.876
O1	C3	H10	110.355	O1	C3	H11	110.355
C2	O1	C3	112.982	C2	C4	C6	112.534
C2	C4	H12	108.432	C2	C4	H13	108.432
C3	C5	C7	112.534	C3	C5	H14	108.432
C3	C5	H15	108.432	C4	C2	H8	110.231
C4	C2	H9	110.231	C4	C6	H16	111.074
C4	C6	H17	111.460	C4	C6	H18	111.460
C5	C3	H10	110.231	C5	C3	H11	110.231
C5	C7	H19	111.074	C5	C7	H20	111.460
C5	C7	H21	111.460	C6	C4	H12	110.344
C6	C4	H13	110.344	C7	C5	H14	110.344
C7	C5	H15	110.344	H8	C2	H9	106.783
H10	C3	H11	106.783	H12	C4	H13	106.547
H14	C5	H15	106.547	H16	C6	H17	107.541
H16	C6	H18	107.541	H17	C6	H18	107.565
H19	C7	H20	107.541	H19	C7	H21	107.541
H20	C7	H21	107.565

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G* Charges (e)

Number	Element	Mulliken
1	O	-0.480
2	C	-0.039
3	C	-0.039
4	C	-0.326
5	C	-0.326
6	C	-0.520
7	C	-0.520
8	H	0.135
9	H	0.135
10	H	0.135
11	H	0.135
12	H	0.173
13	H	0.173
14	H	0.173
15	H	0.173
16	H	0.174
17	H	0.167
18	H	0.167
19	H	0.174
20	H	0.167
21	H	0.167

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	-0.909	0.909
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.433	0.000	0.000
y	0.000	-42.972	0.000
z	0.000	0.000	-46.463

Traceless
	x	y	z
x	-0.715	0.000	0.000
y	0.000	2.976	0.000
z	0.000	0.000	-2.261

Polar
3z²-r²	-4.521
x²-y²	-2.461
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	9.085	0.000	0.000
y	0.000	12.761	0.000
z	0.000	0.000	9.306

<r²> (average value of r²) Å²

<r²>	433.474
(<r²>)^1/2	20.820

Conformer 2 (C2)

Jump to S1C1

Energy calculated at B3PW91/6-31G*

	hartrees
Energy at 0K	-312.176997
Energy at 298.15K	-312.192702
HF Energy	-312.176997
Nuclear repulsion energy	325.060723

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 B3PW91/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3154	3017	7.40
2	A	3129	2994	56.41
3	A	3097	2963	12.83
4	A	3058	2926	2.06
5	A	3057	2925	9.77
6	A	3002	2872	6.51
7	A	2975	2846	100.27
8	A	1557	1490	1.72
9	A	1535	1469	4.70
10	A	1521	1455	7.03
11	A	1504	1439	0.95
12	A	1466	1402	3.45
13	A	1433	1370	1.80
14	A	1392	1332	0.56
15	A	1328	1270	2.99
16	A	1279	1224	0.15
17	A	1192	1141	6.91
18	A	1156	1106	10.42
19	A	1100	1052	6.37
20	A	970	928	6.86
21	A	931	890	7.87
22	A	913	874	0.32
23	A	759	726	0.14
24	A	484	463	0.12
25	A	334	319	0.31
26	A	270	258	0.65
27	A	168	160	0.05
28	A	112	107	0.02
29	A	46	44	0.00
30	B	3154	3017	49.14
31	B	3129	2994	31.61
32	B	3097	2963	29.98
33	B	3058	2926	38.57
34	B	3057	2925	81.34
35	B	2998	2868	117.03
36	B	2963	2834	13.96
37	B	1536	1469	0.08
38	B	1533	1467	14.57
39	B	1520	1454	9.33
40	B	1504	1439	4.27
41	B	1435	1372	15.15
42	B	1412	1351	38.82
43	B	1386	1326	26.19
44	B	1319	1262	2.81
45	B	1289	1233	6.52
46	B	1197	1145	63.93
47	B	1187	1136	117.17
48	B	1120	1071	20.79
49	B	1040	995	31.93
50	B	944	903	1.32
51	B	891	853	0.33
52	B	793	758	3.59
53	B	501	479	1.09
54	B	325	311	0.61
55	B	220	211	2.22
56	B	169	162	4.32
57	B	76	73	1.38

Unscaled Zero Point Vibrational Energy (zpe) 42885.3 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 41028.4 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 B3PW91/6-31G*

A	B	C
0.17887	0.03711	0.03527

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

Geometric Data calculated at B3PW91/6-31G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.115
C2	0.019	1.177	0.892
C3	-0.019	-1.177	0.892
C4	0.000	2.383	-0.033
C5	0.000	-2.383	-0.033
C6	-1.263	2.468	-0.885
C7	1.263	-2.468	-0.885
H8	-0.857	1.201	1.568
H9	0.920	1.197	1.531
H10	0.857	-1.201	1.568
H11	-0.920	-1.197	1.531
H12	0.886	2.337	-0.679
H13	0.105	3.286	0.583
H14	-0.886	-2.337	-0.679
H15	-0.105	-3.286	0.583
H16	-1.234	3.337	-1.552
H17	-1.376	1.570	-1.499
H18	-2.158	2.559	-0.257
H19	1.234	-3.337	-1.552
H20	1.376	-1.570	-1.499
H21	2.158	-2.559	-0.257

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		1.4103	1.4103	2.3875	2.3875	2.9480	2.9480	2.0699	2.0692	2.0699	2.0692	2.6225	3.3207	2.6225	3.3207	3.9295	2.6391	3.3686	3.9295	2.6391	3.3686
C2	1.4103		2.3538	1.5202	3.6780	2.5440	4.2423	1.1057	1.1045	2.6097	2.6308	2.1370	2.1334	3.9539	4.4751	3.4945	2.7963	2.8234	5.2754	3.8868	4.4562
C3	1.4103	2.3538		3.6780	1.5202	4.2423	2.5440	2.6097	2.6308	1.1057	1.1045	3.9539	4.4751	2.1370	2.1334	5.2754	3.8868	4.4562	3.4945	2.7963	2.8234
C4	2.3875	1.5202	3.6780		4.7658	1.5265	5.0851	2.1663	2.1675	4.0172	4.0130	1.0976	1.0983	4.8456	5.7032	2.1774	2.1689	2.1770	6.0459	4.4350	5.3976
C5	2.3875	3.6780	1.5202	4.7658		5.0851	1.5265	4.0172	4.0130	2.1663	2.1675	4.8456	5.7032	1.0976	1.0983	6.0459	4.4350	5.3976	2.1774	2.1689	2.1770
C6	2.9480	2.5440	4.2423	1.5265	5.0851		5.5460	2.7910	3.4959	4.8963	4.4033	2.1637	2.1675	4.8246	6.0507	1.0957	1.0940	1.0972	6.3553	4.8634	6.1141
C7	2.9480	4.2423	2.5440	5.0851	1.5265	5.5460		4.8963	4.4033	2.7910	3.4959	4.8246	6.0507	2.1637	2.1675	6.3553	4.8634	6.1141	1.0957	1.0940	1.0972
H8	2.0699	1.1057	2.6097	2.1663	4.0172	2.7910	4.8963		1.7766	2.9498	2.3985	3.0618	2.4983	4.1907	4.6544	3.7999	3.1325	2.6210	5.8904	4.6975	5.1533
H9	2.0692	1.1045	2.6308	2.1675	4.0130	3.4959	4.4033	1.7766		2.3985	3.0185	2.4866	2.4344	4.5420	4.6948	4.3271	3.8198	3.8115	5.4918	4.1285	4.3403
H10	2.0699	2.6097	1.1057	4.0172	2.1663	4.8963	2.7910	2.9498	2.3985		1.7766	4.1907	4.6544	3.0618	2.4983	5.8904	4.6975	5.1533	3.7999	3.1325	2.6210
H11	2.0692	2.6308	1.1045	4.0130	2.1675	4.4033	3.4959	2.3985	3.0185	1.7766		4.5420	4.6948	2.4866	2.4344	5.4918	4.1285	4.3403	4.3271	3.8198	3.8115
H12	2.6225	2.1370	3.9539	1.0976	4.8456	2.1637	4.8246	3.0618	2.4866	4.1907	4.5420		1.7617	4.9988	5.8474	2.5017	2.5257	3.0817	5.7518	4.0222	5.0764
H13	3.3207	2.1334	4.4751	1.0983	5.7032	2.1675	6.0507	2.4983	2.4344	4.6544	4.6948	1.7617		5.8474	6.5752	2.5208	3.0782	2.5213	7.0500	5.4344	6.2521
H14	2.6225	3.9539	2.1370	4.8456	1.0976	4.8246	2.1637	4.1907	4.5420	3.0618	2.4866	4.9988	5.8474		1.7617	5.7518	4.0222	5.0764	2.5017	2.5257	3.0817
H15	3.3207	4.4751	2.1334	5.7032	1.0983	6.0507	2.1675	4.6544	4.6948	2.4983	2.4344	5.8474	6.5752	1.7617		7.0500	5.4344	6.2521	2.5208	3.0782	2.5213
H16	3.9295	3.4945	5.2754	2.1774	6.0459	1.0957	6.3553	3.7999	4.3271	5.8904	5.4918	2.5017	2.5208	5.7518	7.0500		1.7739	1.7711	7.1165	5.5585	6.9250
H17	2.6391	2.7963	3.8868	2.1689	4.4350	1.0940	4.8634	3.1325	3.8198	4.6975	4.1285	2.5257	3.0782	4.0222	5.4344	1.7739		1.7704	5.5585	4.1752	5.5754
H18	3.3686	2.8234	4.4562	2.1770	5.3976	1.0972	6.1141	2.6210	3.8115	5.1533	4.3403	3.0817	2.5213	5.0764	6.2521	1.7711	1.7704		6.9250	5.5754	6.6959
H19	3.9295	5.2754	3.4945	6.0459	2.1774	6.3553	1.0957	5.8904	5.4918	3.7999	4.3271	5.7518	7.0500	2.5017	2.5208	7.1165	5.5585	6.9250		1.7739	1.7711
H20	2.6391	3.8868	2.7963	4.4350	2.1689	4.8634	1.0940	4.6975	4.1285	3.1325	3.8198	4.0222	5.4344	2.5257	3.0782	5.5585	4.1752	5.5754	1.7739		1.7704
H21	3.3686	4.4562	2.8234	5.3976	2.1770	6.1141	1.0972	5.1533	4.3403	2.6210	3.8115	5.0764	6.2521	3.0817	2.5213	6.9250	5.5754	6.6959	1.7711	1.7704

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	109.059	O1	C2	H8	110.128
O1	C2	H9	110.139	O1	C3	C5	109.059
O1	C3	H10	110.128	O1	C3	H11	110.139
C2	O1	C3	113.134	C2	C4	C6	113.234
C2	C4	H12	108.357	C2	C4	H13	108.040
C3	C5	C7	113.234	C3	C5	H14	108.357
C3	C5	H15	108.040	C4	C2	H8	110.170
C4	C2	H9	110.337	C4	C6	H16	111.213
C4	C6	H17	110.637	C4	C6	H18	111.094
C5	C3	H10	110.170	C5	C3	H11	110.337
C5	C7	H19	111.213	C5	C7	H20	110.637
C5	C7	H21	111.094	C6	C4	H12	110.011
C6	C4	H13	110.269	C7	C5	H14	110.011
C7	C5	H15	110.269	H8	C2	H9	106.994
H10	C3	H11	106.994	H12	C4	H13	106.692
H14	C5	H15	106.692	H16	C6	H17	108.218
H16	C6	H18	107.742	H17	C6	H18	107.799
H19	C7	H20	108.218	H19	C7	H21	107.742
H20	C7	H21	107.799

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G* Charges (e)

Number	Element	Mulliken
1	O	-0.470
2	C	-0.047
3	C	-0.047
4	C	-0.328
5	C	-0.328
6	C	-0.508
7	C	-0.508
8	H	0.135
9	H	0.139
10	H	0.135
11	H	0.139
12	H	0.172
13	H	0.159
14	H	0.172
15	H	0.159
16	H	0.164
17	H	0.189
18	H	0.160
19	H	0.164
20	H	0.189
21	H	0.160

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	0.948	0.948
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.231	0.339	0.000
y	0.339	-43.374	0.000
z	0.000	0.000	-45.139

Traceless
	x	y	z
x	-1.974	0.339	0.000
y	0.339	2.311	0.000
z	0.000	0.000	-0.337

Polar
3z²-r²	-0.674
x²-y²	-2.857
xy	0.339
xz	0.000
yz	0.000

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

	x	y	z
x	9.535	-0.499	0.000
y	-0.499	11.669	0.000
z	0.000	0.000	9.655

<r²> (average value of r²) Å²

<r²>	344.287
(<r²>)^1/2	18.555

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

using model chemistry: B3PW91/6-31G*

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: B3PW91/6-31G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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