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 mPW1PW91/TZVP

	hartrees
Energy at 0K	-312.320325
Energy at 298.15K	-312.335868
HF Energy	-312.320325
Nuclear repulsion energy	315.681074

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 mPW1PW91/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3133	2989	42.15
2	A₁	3067	2926	49.40
3	A₁	3052	2912	16.22
4	A₁	2979	2842	93.18
5	A₁	1540	1469	3.69
6	A₁	1512	1443	8.92
7	A₁	1499	1430	0.08
8	A₁	1464	1396	0.00
9	A₁	1419	1354	2.48
10	A₁	1349	1287	2.02
11	A₁	1186	1132	2.45
12	A₁	1082	1032	9.32
13	A₁	1023	976	18.37
14	A₁	933	890	7.65
15	A₁	434	414	0.49
16	A₁	321	306	0.38
17	A₁	104	99	0.15
18	A₂	3126	2982	0.00
19	A₂	3101	2958	0.00
20	A₂	3002	2864	0.00
21	A₂	1503	1434	0.00
22	A₂	1323	1263	0.00
23	A₂	1275	1216	0.00
24	A₂	1184	1129	0.00
25	A₂	903	861	0.00
26	A₂	769	733	0.00
27	A₂	229	219	0.00
28	A₂	138	132	0.00
29	A₂	74	71	0.00
30	B₁	3127	2983	116.22
31	B₁	3101	2958	2.78
32	B₁	3000	2862	103.41
33	B₁	1503	1434	16.98
34	B₁	1326	1265	0.91
35	B₁	1283	1224	3.81
36	B₁	1204	1149	3.76
37	B₁	916	874	2.89
38	B₁	772	737	3.80
39	B₁	232	222	0.34
40	B₁	156	149	5.60
41	B₁	58	55	0.25
42	B₂	3133	2989	20.84
43	B₂	3066	2925	3.18
44	B₂	3052	2912	37.47
45	B₂	2967	2831	14.72
46	B₂	1522	1452	11.37
47	B₂	1509	1440	0.44
48	B₂	1497	1428	2.11
49	B₂	1419	1353	1.51
50	B₂	1418	1353	38.83
51	B₂	1335	1273	8.84
52	B₂	1180	1126	247.65
53	B₂	1137	1085	2.96
54	B₂	1066	1017	0.18
55	B₂	908	867	1.89
56	B₂	519	495	5.43
57	B₂	251	240	0.69

Unscaled Zero Point Vibrational Energy (zpe) 42689.4 cm^-1
Scaled (by 0.954) Zero Point Vibrational Energy (zpe) 40725.7 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 mPW1PW91/TZVP

A	B	C
0.45569	0.02670	0.02595

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

Geometric Data calculated at mPW1PW91/TZVP

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.395
C2	0.000	1.173	-0.382
C3	0.000	-1.173	-0.382
C4	0.000	2.379	0.532
C5	0.000	-2.379	0.532
C6	0.000	3.689	-0.241
C7	0.000	-3.689	-0.241
H8	0.885	1.195	-1.036
H9	-0.885	1.195	-1.036
H10	-0.885	-1.195	-1.036
H11	0.885	-1.195	-1.036
H12	0.876	2.323	1.182
H13	-0.876	2.323	1.182
H14	-0.876	-2.323	1.182
H15	0.876	-2.323	1.182
H16	0.000	4.544	0.436
H17	-0.882	3.775	-0.880
H18	0.882	3.775	-0.880
H19	0.000	-4.544	0.436
H20	0.882	-3.775	-0.880
H21	-0.882	-3.775	-0.880

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		1.4072	1.4072	2.3827	2.3827	3.7431	3.7431	2.0637	2.0637	2.0637	2.0637	2.6043	2.6043	2.6043	2.6043	4.5438	4.0810	4.0810	4.5438	4.0810	4.0810
C2	1.4072		2.3468	1.5127	3.6678	2.5193	4.8642	1.1008	1.1008	2.6115	2.6115	2.1296	2.1296	3.9289	3.9289	3.4682	2.7919	2.7919	5.7753	5.0512	5.0512
C3	1.4072	2.3468		3.6678	1.5127	4.8642	2.5193	2.6115	2.6115	1.1008	1.1008	3.9289	3.9289	2.1296	2.1296	5.7753	5.0512	5.0512	3.4682	2.7919	2.7919
C4	2.3827	1.5127	3.6678		4.7574	1.5210	6.1165	2.1552	2.1552	4.0017	4.0017	1.0926	1.0926	4.8263	4.8263	2.1670	2.1729	2.1729	6.9230	6.3752	6.3752
C5	2.3827	3.6678	1.5127	4.7574		6.1165	1.5210	4.0017	4.0017	2.1552	2.1552	4.8263	4.8263	1.0926	1.0926	6.9230	6.3752	6.3752	2.1670	2.1729	2.1729
C6	3.7431	2.5193	4.8642	1.5210	6.1165		7.3775	2.7633	2.7633	5.0265	5.0265	2.1585	2.1585	6.2393	6.2393	1.0906	1.0924	1.0924	8.2602	7.5430	7.5430
C7	3.7431	4.8642	2.5193	6.1165	1.5210	7.3775		5.0265	5.0265	2.7633	2.7633	6.2393	6.2393	2.1585	2.1585	8.2602	7.5430	7.5430	1.0906	1.0924	1.0924
H8	2.0637	1.1008	2.6115	2.1552	4.0017	2.7633	5.0265		1.7700	2.9738	2.3897	2.4887	3.0489	4.5162	4.1586	3.7639	3.1311	2.5852	5.9902	4.9726	5.2771
H9	2.0637	1.1008	2.6115	2.1552	4.0017	2.7633	5.0265	1.7700		2.3897	2.9738	3.0489	2.4887	4.1586	4.5162	3.7639	2.5852	3.1311	5.9902	5.2771	4.9726
H10	2.0637	2.6115	1.1008	4.0017	2.1552	5.0265	2.7633	2.9738	2.3897		1.7700	4.5162	4.1586	2.4887	3.0489	5.9902	4.9726	5.2771	3.7639	3.1311	2.5852
H11	2.0637	2.6115	1.1008	4.0017	2.1552	5.0265	2.7633	2.3897	2.9738	1.7700		4.1586	4.5162	3.0489	2.4887	5.9902	5.2771	4.9726	3.7639	2.5852	3.1311
H12	2.6043	2.1296	3.9289	1.0926	4.8263	2.1585	6.2393	2.4887	3.0489	4.5162	4.1586		1.7528	4.9649	4.6451	2.5015	3.0746	2.5224	6.9620	6.4371	6.6728
H13	2.6043	2.1296	3.9289	1.0926	4.8263	2.1585	6.2393	3.0489	2.4887	4.1586	4.5162	1.7528		4.6451	4.9649	2.5015	2.5224	3.0746	6.9620	6.6728	6.4371
H14	2.6043	3.9289	2.1296	4.8263	1.0926	6.2393	2.1585	4.5162	4.1586	2.4887	3.0489	4.9649	4.6451		1.7528	6.9620	6.4371	6.6728	2.5015	3.0746	2.5224
H15	2.6043	3.9289	2.1296	4.8263	1.0926	6.2393	2.1585	4.1586	4.5162	3.0489	2.4887	4.6451	4.9649	1.7528		6.9620	6.6728	6.4371	2.5015	2.5224	3.0746
H16	4.5438	3.4682	5.7753	2.1670	6.9230	1.0906	8.2602	3.7639	3.7639	5.9902	5.9902	2.5015	2.5015	6.9620	6.9620		1.7609	1.7609	9.0873	8.4685	8.4685
H17	4.0810	2.7919	5.0512	2.1729	6.3752	1.0924	7.5430	3.1311	2.5852	4.9726	5.2771	3.0746	2.5224	6.4371	6.6728	1.7609		1.7632	8.4685	7.7537	7.5506
H18	4.0810	2.7919	5.0512	2.1729	6.3752	1.0924	7.5430	2.5852	3.1311	5.2771	4.9726	2.5224	3.0746	6.6728	6.4371	1.7609	1.7632		8.4685	7.5506	7.7537
H19	4.5438	5.7753	3.4682	6.9230	2.1670	8.2602	1.0906	5.9902	5.9902	3.7639	3.7639	6.9620	6.9620	2.5015	2.5015	9.0873	8.4685	8.4685		1.7609	1.7609
H20	4.0810	5.0512	2.7919	6.3752	2.1729	7.5430	1.0924	4.9726	5.2771	3.1311	2.5852	6.4371	6.6728	3.0746	2.5224	8.4685	7.7537	7.5506	1.7609		1.7632
H21	4.0810	5.0512	2.7919	6.3752	2.1729	7.5430	1.0924	5.2771	4.9726	2.5852	3.1311	6.6728	6.4371	2.5224	3.0746	8.4685	7.5506	7.7537	1.7609	1.7632

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	109.323	O1	C2	H8	110.140
O1	C2	H9	110.140	O1	C3	C5	109.323
O1	C3	H10	110.140	O1	C3	H11	110.140
C2	O1	C3	112.997	C2	C4	C6	112.287
C2	C4	H12	108.576	C2	C4	H13	108.576
C3	C5	C7	112.287	C3	C5	H14	108.576
C3	C5	H15	108.576	C4	C2	H8	110.100
C4	C2	H9	110.100	C4	C6	H16	111.079
C4	C6	H17	111.442	C4	C6	H18	111.442
C5	C3	H10	110.100	C5	C3	H11	110.100
C5	C7	H19	111.079	C5	C7	H20	111.442
C5	C7	H21	111.442	C6	C4	H12	110.276
C6	C4	H13	110.276	C7	C5	H14	110.276
C7	C5	H15	110.276	H8	C2	H9	107.016
H10	C3	H11	107.016	H12	C4	H13	106.667
H14	C5	H15	106.667	H16	C6	H17	107.532
H16	C6	H18	107.532	H17	C6	H18	107.615
H19	C7	H20	107.532	H19	C7	H21	107.532
H20	C7	H21	107.615

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/TZVP Charges (e)

Number	Element	Mulliken
1	O	-0.225
2	C	-0.099
3	C	-0.099
4	C	-0.169
5	C	-0.169
6	C	-0.368
7	C	-0.368
8	H	0.084
9	H	0.084
10	H	0.084
11	H	0.084
12	H	0.115
13	H	0.115
14	H	0.115
15	H	0.115
16	H	0.130
17	H	0.111
18	H	0.111
19	H	0.130
20	H	0.111
21	H	0.111

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	-0.989	0.989
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.927	0.000	0.000
y	0.000	-43.735	0.000
z	0.000	0.000	-47.479

Traceless
	x	y	z
x	-0.320	0.000	0.000
y	0.000	2.968	0.000
z	0.000	0.000	-2.648

Polar
3z²-r²	-5.296
x²-y²	-2.192
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	10.084	0.000	0.000
y	0.000	14.096	0.000
z	0.000	0.000	10.484

<r²> (average value of r²) Å²

<r²>	431.613
(<r²>)^1/2	20.775

Conformer 2 (C2)

Jump to S1C1

Energy calculated at mPW1PW91/TZVP

	hartrees
Energy at 0K	-312.320457
Energy at 298.15K	-312.336196
HF Energy	-312.320457
Nuclear repulsion energy	325.618048

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 mPW1PW91/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3147	3002	8.66
2	A	3125	2982	54.70
3	A	3095	2953	9.97
4	A	3058	2918	4.29
5	A	3056	2915	7.54
6	A	3007	2868	8.88
7	A	2978	2841	97.92
8	A	1534	1464	4.59
9	A	1513	1444	4.30
10	A	1499	1430	6.68
11	A	1481	1413	0.68
12	A	1457	1390	1.70
13	A	1417	1352	2.64
14	A	1385	1321	0.00
15	A	1323	1262	3.30
16	A	1279	1220	0.15
17	A	1188	1134	7.46
18	A	1153	1100	9.24
19	A	1101	1051	7.86
20	A	968	924	8.71
21	A	927	885	7.08
22	A	912	870	0.17
23	A	756	721	0.15
24	A	483	461	0.10
25	A	332	316	0.21
26	A	267	255	0.45
27	A	166	158	0.06
28	A	110	105	0.04
29	A	44	42	0.00
30	B	3146	3002	44.01
31	B	3125	2982	30.94
32	B	3095	2953	25.05
33	B	3058	2917	71.96
34	B	3056	2915	43.97
35	B	3004	2865	97.44
36	B	2967	2831	15.64
37	B	1513	1444	0.04
38	B	1512	1442	16.26
39	B	1497	1429	11.63
40	B	1482	1413	5.85
41	B	1419	1353	18.75
42	B	1405	1340	27.10
43	B	1380	1317	12.66
44	B	1314	1254	3.85
45	B	1288	1229	6.73
46	B	1190	1135	55.52
47	B	1179	1124	130.67
48	B	1119	1067	17.36
49	B	1040	992	36.11
50	B	940	897	1.10
51	B	891	850	0.43
52	B	790	754	2.44
53	B	501	478	1.68
54	B	325	310	0.48
55	B	216	206	1.87
56	B	167	159	4.71
57	B	75	72	1.51

Unscaled Zero Point Vibrational Energy (zpe) 42725.9 cm^-1
Scaled (by 0.954) Zero Point Vibrational Energy (zpe) 40760.6 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 mPW1PW91/TZVP

A	B	C
0.18261	0.03686	0.03512

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

Geometric Data calculated at mPW1PW91/TZVP

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.103
C2	0.015	1.174	0.880
C3	-0.015	-1.174	0.880
C4	0.000	2.383	-0.030
C5	0.000	-2.383	-0.030
C6	-1.262	2.491	-0.872
C7	1.262	-2.491	-0.872
H8	-0.861	1.193	1.548
H9	0.910	1.191	1.518
H10	0.861	-1.193	1.548
H11	-0.910	-1.191	1.518
H12	0.880	2.341	-0.677
H13	0.113	3.273	0.595
H14	-0.880	-2.341	-0.677
H15	-0.113	-3.273	0.595
H16	-1.231	3.372	-1.516
H17	-1.382	1.613	-1.505
H18	-2.150	2.573	-0.240
H19	1.231	-3.372	-1.516
H20	1.382	-1.613	-1.505
H21	2.150	-2.573	-0.240

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		1.4077	1.4077	2.3865	2.3865	2.9582	2.9582	2.0622	2.0610	2.0622	2.0610	2.6196	3.3119	2.6196	3.3119	3.9379	2.6643	3.3702	3.9379	2.6643	3.3702
C2	1.4077		2.3479	1.5133	3.6713	2.5367	4.2497	1.1014	1.0999	2.6012	2.6179	2.1296	2.1209	3.9467	4.4581	3.4819	2.7988	2.8099	5.2806	3.9147	4.4554
C3	1.4077	2.3479		3.6713	1.5133	4.2497	2.5367	2.6012	2.6179	1.1014	1.0999	3.9467	4.4581	2.1296	2.1209	5.2806	3.9147	4.4554	3.4819	2.7988	2.8099
C4	2.3865	1.5133	3.6713		4.7655	1.5209	5.1047	2.1556	2.1556	4.0025	3.9993	1.0933	1.0940	4.8480	5.6916	2.1684	2.1633	2.1684	6.0695	4.4776	5.4056
C5	2.3865	3.6713	1.5133	4.7655		5.1047	1.5209	4.0025	3.9993	2.1556	2.1556	4.8480	5.6916	1.0933	1.0940	6.0695	4.4776	5.4056	2.1684	2.1633	2.1684
C6	2.9582	2.5367	4.2497	1.5209	5.1047		5.5856	2.7751	3.4818	4.8929	4.4038	2.1566	2.1574	4.8509	6.0583	1.0912	1.0898	1.0928	6.4038	4.9231	6.1387
C7	2.9582	4.2497	2.5367	5.1047	1.5209	5.5856		4.8929	4.4038	2.7751	3.4818	4.8509	6.0583	2.1566	2.1574	6.4038	4.9231	6.1387	1.0912	1.0898	1.0928
H8	2.0622	1.1014	2.6012	2.1556	4.0025	2.7751	4.8929		1.7717	2.9432	2.3847	3.0494	2.4866	4.1759	4.6279	3.7775	3.1254	2.6000	5.8827	4.7146	5.1425
H9	2.0610	1.0999	2.6179	2.1556	3.9993	3.4818	4.4038	1.7717		2.3847	2.9976	2.4781	2.4134	4.5270	4.6718	4.3069	3.8176	3.7902	5.4885	4.1497	4.3346
H10	2.0622	2.6012	1.1014	4.0025	2.1556	4.8929	2.7751	2.9432	2.3847		1.7717	4.1759	4.6279	3.0494	2.4866	5.8827	4.7146	5.1425	3.7775	3.1254	2.6000
H11	2.0610	2.6179	1.0999	3.9993	2.1556	4.4038	3.4818	2.3847	2.9976	1.7717		4.5270	4.6718	2.4781	2.4134	5.4885	4.1497	4.3346	4.3069	3.8176	3.7902
H12	2.6196	2.1296	3.9467	1.0933	4.8480	2.1566	4.8509	3.0494	2.4781	4.1759	4.5270		1.7541	5.0014	5.8412	2.4954	2.5173	3.0705	5.7843	4.0700	5.0932
H13	3.3119	2.1209	4.4581	1.0940	5.6916	2.1574	6.0583	2.4866	2.4134	4.6279	4.6718	1.7541		5.8412	6.5504	2.5047	3.0668	2.5119	7.0614	5.4675	6.2465
H14	2.6196	3.9467	2.1296	4.8480	1.0933	4.8509	2.1566	4.1759	4.5270	3.0494	2.4781	5.0014	5.8412		1.7541	5.7843	4.0700	5.0932	2.4954	2.5173	3.0705
H15	3.3119	4.4581	2.1209	5.6916	1.0940	6.0583	2.1574	4.6279	4.6718	2.4866	2.4134	5.8412	6.5504	1.7541		7.0614	5.4675	6.2465	2.5047	3.0668	2.5119
H16	3.9379	3.4819	5.2806	2.1684	6.0695	1.0912	6.4038	3.7775	4.3069	5.8827	5.4885	2.4954	2.5047	5.7843	7.0614		1.7657	1.7637	7.1792	5.6281	6.9567
H17	2.6643	2.7988	3.9147	2.1633	4.4776	1.0898	4.9231	3.1254	3.8176	4.7146	4.1497	2.5173	3.0668	4.0700	5.4675	1.7657		1.7638	5.6281	4.2481	5.6208
H18	3.3702	2.8099	4.4554	2.1684	5.4056	1.0928	6.1387	2.6000	3.7902	5.1425	4.3346	3.0705	2.5119	5.0932	6.2465	1.7637	1.7638		6.9567	5.6208	6.7052
H19	3.9379	5.2806	3.4819	6.0695	2.1684	6.4038	1.0912	5.8827	5.4885	3.7775	4.3069	5.7843	7.0614	2.4954	2.5047	7.1792	5.6281	6.9567		1.7657	1.7637
H20	2.6643	3.9147	2.7988	4.4776	2.1633	4.9231	1.0898	4.7146	4.1497	3.1254	3.8176	4.0700	5.4675	2.5173	3.0668	5.6281	4.2481	5.6208	1.7657		1.7638
H21	3.3702	4.4554	2.8099	5.4056	2.1684	6.1387	1.0928	5.1425	4.3346	2.6000	3.7902	5.0932	6.2465	3.0705	2.5119	6.9567	5.6208	6.7052	1.7637	1.7638

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	109.516	O1	C2	H8	109.947
O1	C2	H9	109.948	O1	C3	C5	109.516
O1	C3	H10	109.947	O1	C3	H11	109.948
C2	O1	C3	113.012	C2	C4	C6	113.451
C2	C4	H12	108.499	C2	C4	H13	107.786
C3	C5	C7	113.451	C3	C5	H14	108.499
C3	C5	H15	107.786	C4	C2	H8	110.057
C4	C2	H9	110.150	C4	C6	H16	111.157
C4	C6	H17	110.833	C4	C6	H18	111.066
C5	C3	H10	110.057	C5	C3	H11	110.150
C5	C7	H19	111.157	C5	C7	H20	110.833
C5	C7	H21	111.066	C6	C4	H12	110.097
C6	C4	H13	110.120	C7	C5	H14	110.097
C7	C5	H15	110.120	H8	C2	H9	107.195
H10	C3	H11	107.195	H12	C4	H13	106.631
H14	C5	H15	106.631	H16	C6	H17	108.110
H16	C6	H18	107.712	H17	C6	H18	107.819
H19	C7	H20	108.110	H19	C7	H21	107.712
H20	C7	H21	107.819

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/TZVP Charges (e)

Number	Element	Mulliken
1	O	-0.242
2	C	-0.111
3	C	-0.111
4	C	-0.164
5	C	-0.164
6	C	-0.370
7	C	-0.370
8	H	0.090
9	H	0.100
10	H	0.090
11	H	0.100
12	H	0.112
13	H	0.104
14	H	0.112
15	H	0.104
16	H	0.123
17	H	0.136
18	H	0.101
19	H	0.123
20	H	0.136
21	H	0.101

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	1.048	1.048
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.960	0.402	0.000
y	0.402	-43.922	0.000
z	0.000	0.000	-45.946

Traceless
	x	y	z
x	-2.025	0.402	0.000
y	0.402	2.531	0.000
z	0.000	0.000	-0.505

Polar
3z²-r²	-1.010
x²-y²	-3.037
xy	0.402
xz	0.000
yz	0.000

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

	x	y	z
x	10.719	-0.533	0.000
y	-0.533	12.807	0.000
z	0.000	0.000	10.859

<r²> (average value of r²) Å²

<r²>	345.592
(<r²>)^1/2	18.590

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

using model chemistry: mPW1PW91/TZVP

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: mPW1PW91/TZVP

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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