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	hartrees
Energy at 0K	-631.420178
Energy at 298.15K	-631.431524
Nuclear repulsion energy	330.550539

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3170	3015	12.91
2	A	3165	3010	14.34
3	A	3161	3006	24.00
4	A	3155	3001	14.78
5	A	3147	2993	3.26
6	A	3144	2990	1.37
7	A	3100	2948	6.40
8	A	3096	2944	12.77
9	A	3080	2929	18.85
10	A	3076	2925	16.90
11	A	1534	1459	4.39
12	A	1530	1455	10.86
13	A	1527	1452	2.34
14	A	1524	1449	13.81
15	A	1497	1424	10.47
16	A	1484	1412	5.74
17	A	1436	1366	8.02
18	A	1428	1358	8.24
19	A	1331	1266	0.48
20	A	1305	1241	2.86
21	A	1277	1215	1.65
22	A	1266	1204	0.77
23	A	1109	1055	93.26
24	A	1103	1049	24.35
25	A	1087	1033	9.51
26	A	1076	1024	5.60
27	A	1033	982	2.63
28	A	1004	955	1.44
29	A	991	943	8.18
30	A	803	764	10.98
31	A	769	732	10.67
32	A	693	659	20.87
33	A	613	583	6.80
34	A	474	451	4.80
35	A	368	350	1.49
36	A	308	293	2.96
37	A	279	265	1.51
38	A	219	208	1.53
39	A	210	200	6.00
40	A	195	186	4.47
41	A	123	117	2.32
42	A	50	47	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	-1.576	-1.465	0.550
H2	-2.259	-2.267	0.256
H3	-0.701	-1.917	1.026
H4	-2.081	-0.819	1.271
C5	2.185	-0.825	-0.204
H6	2.551	-0.251	-1.058
H7	3.037	-1.178	0.378
H8	1.621	-1.682	-0.571
C9	1.300	0.077	0.655
H10	1.877	0.933	1.005
H11	0.906	-0.463	1.523
C12	-1.149	-0.669	-0.694
H13	-0.650	-1.346	-1.387
S14	-0.032	0.727	-0.381
O15	-0.792	1.863	0.375
H16	-2.027	-0.249	-1.186

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	C12	H13	S14	O15	H16
C1		1.0935	1.0932	1.0914	3.8889	4.5925	4.6254	3.3946	3.2653	4.2280	2.8476	1.5381	2.1510	2.8381	3.4237	2.1674
H2	1.0935		1.7722	1.7767	4.6944	5.3779	5.4082	4.0094	4.2803	5.2820	3.8566	2.1653	2.4773	3.7848	4.3841	2.4908
H3	1.0932	1.7722		1.7795	3.3222	4.2067	3.8659	2.8281	2.8498	3.8427	2.2234	2.1722	2.4807	3.0687	3.8367	3.0714
H4	1.0914	1.7767	1.7795		4.5138	5.2155	5.2080	4.2237	3.5519	4.3362	3.0186	2.1805	3.0647	3.0527	3.1081	2.5230
C5	3.8889	4.6944	3.3222	4.5138		1.0921	1.0906	1.0899	1.5280	2.1556	2.1789	3.3735	3.1159	2.7120	4.0529	4.3636
H6	4.5925	5.3779	4.2067	5.2155	1.0921		1.7769	1.7750	2.1462	2.4725	3.0675	3.7410	3.3988	2.8435	4.2072	4.5800
H7	4.6254	5.4082	3.8659	5.2080	1.0906	1.7769		1.7779	2.1612	2.4893	2.5228	4.3513	4.0914	3.6913	4.8903	5.3814
H8	3.3946	4.0094	2.8281	4.2237	1.0899	1.7750	1.7779		2.1684	3.0639	2.5258	2.9519	2.4363	2.9275	4.3917	3.9676
C9	3.2653	4.2803	2.8498	3.5519	1.5280	2.1462	2.1612	2.1684		1.0892	1.0955	2.8942	3.1622	1.8085	2.7651	3.8169
H10	4.2280	5.2820	3.8427	4.3362	2.1556	2.4725	2.4893	3.0639	1.0892		1.7770	3.8220	4.1593	2.3682	2.8959	4.6302
H11	2.8476	3.8566	2.2234	3.0186	2.1789	3.0675	2.5228	2.5258	1.0955	1.7770		3.0299	3.4158	2.4332	3.1004	3.9983
C12	1.5381	2.1653	2.1722	2.1805	3.3735	3.7410	4.3513	2.9519	2.8942	3.8220	3.0299		1.0898	1.8145	2.7715	1.0906
H13	2.1510	2.4773	2.4807	3.0647	3.1159	3.3988	4.0914	2.4363	3.1622	4.1593	3.4158	1.0898		2.3850	3.6638	1.7724
S14	2.8381	3.7848	3.0687	3.0527	2.7120	2.8435	3.6913	2.9275	1.8085	2.3682	2.4332	1.8145	2.3850		1.5626	2.3622
O15	3.4237	4.3841	3.8367	3.1081	4.0529	4.2072	4.8903	4.3917	2.7651	2.8959	3.1004	2.7715	3.6638	1.5626		2.9022
H16	2.1674	2.4908	3.0714	2.5230	4.3636	4.5800	5.3814	3.9676	3.8169	4.6302	3.9983	1.0906	1.7724	2.3622	2.9022

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C12	H13	108.665	C1	C12	S14	115.429
C1	C12	H16	109.904	H2	C1	H3	108.280
H2	C1	H4	108.818	H2	C1	C12	109.571
H3	C1	H4	109.093	H3	C1	C12	110.128
H4	C1	C12	110.897	C5	C9	H10	109.760
C5	C9	H11	111.231	C5	C9	S14	108.450
H6	C5	H7	108.993	H6	C5	H8	108.868
H6	C5	C9	108.858	H7	C5	H8	109.241
H7	C5	C9	110.118	H8	C5	C9	110.729
C9	S14	C12	106.038	C9	S14	O15	110.004
H10	C9	H11	108.853	H10	C9	S14	106.993
H11	C9	S14	111.457	C12	S14	O15	110.079
H13	C12	S14	107.791	H13	C12	H16	108.750
S14	C12	H16	106.112

All results from a given calculation for C₄H₁₀OS (Diethyl sulfoxide)

using model chemistry: HSEh1PBE/6-31G*

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	C	-0.533
2	H	0.187
3	H	0.175
4	H	0.222
5	C	-0.543
6	H	0.193
7	H	0.195
8	H	0.184
9	C	-0.525
10	H	0.219
11	H	0.216
12	C	-0.530
13	H	0.196
14	S	0.780
15	O	-0.652
16	H	0.217

	x	y	z	Total
	-2.177	3.312	-0.820	4.047
CHELPG
AIM
ESP

	x	y	z
x	10.495	0.033	-0.280
y	0.033	9.465	-0.274
z	-0.280	-0.274	8.043

<r²>	221.593
(<r²>)^1/2	14.886

All results from a given calculation for C4H10OS (Diethyl sulfoxide)

using model chemistry: HSEh1PBE/6-31G*

States and conformations

All results from a given calculation for C₄H₁₀OS (Diethyl sulfoxide)