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	hartrees
Energy at 0K	-622.351594
Energy at 298.15K	-622.362534
Nuclear repulsion energy	319.657955

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3758	3069	0.44
2	A	3757	3068	1.32
3	A	3754	3065	1.37
4	A	3751	3063	0.26
5	A	3736	3051	0.50
6	A	3731	3047	0.38
7	A	3621	2956	0.69
8	A	3613	2950	1.13
9	A	3572	2917	1.30
10	A	3572	2917	2.29
11	A	1836	1499	0.90
12	A	1833	1497	1.72
13	A	1830	1494	2.56
14	A	1817	1484	3.97
15	A	1803	1472	0.35
16	A	1799	1469	3.11
17	A	1735	1417	0.28
18	A	1711	1397	1.03
19	A	1610	1315	8.72
20	A	1579	1289	48.32
21	A	1515	1237	1.45
22	A	1506	1229	0.37
23	A	1300	1062	6.64
24	A	1271	1038	1.91
25	A	1259	1028	3.88
26	A	1236	1009	1.39
27	A	1187	969	1.62
28	A	1180	963	0.89
29	A	932	761	8.66
30	A	893	729	1.56
31	A	878	717	0.68
32	A	814	665	0.22
33	A	557	455	22.53
34	A	438	357	0.81
35	A	382	312	0.26
36	A	295	241	0.92
37	A	254	207	1.07
38	A	217	177	1.36
39	A	188	154	5.61
40	A	148	121	6.29
41	A	117	95	1.50
42	A	43	35	0.23

Atom	x (Å)	y (Å)	z (Å)
C1	-1.768	-1.229	0.582
H2	-2.501	-2.000	0.362
H3	-1.143	-1.576	1.399
H4	-2.280	-0.324	0.898
C5	2.427	-0.643	0.036
H6	2.894	-0.128	-0.799
H7	3.185	-0.821	0.794
H8	2.068	-1.606	-0.313
C9	1.286	0.203	0.633
H10	1.681	1.149	0.995
H11	0.837	-0.306	1.482
C12	-0.931	-0.927	-0.674
H13	-0.240	-1.738	-0.892
S14	-0.008	0.641	-0.571
O15	-1.109	1.687	0.410
H16	-1.590	-0.820	-1.532

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	C12	H13	S14	O15	H16
C1		1.0859	1.0851	1.0869	4.2708	4.9852	4.9736	3.9567	3.3729	4.2093	2.9062	1.5395	2.1833	2.8151	2.9951	2.1610
H2	1.0859		1.7598	1.7729	5.1219	5.8273	5.8223	4.6352	4.3887	5.2724	3.9067	2.1655	2.5990	3.7496	3.9411	2.4106
H3	1.0851	1.7598		1.7636	3.9342	4.8196	4.4347	3.6393	3.1068	3.9452	2.3540	2.1827	2.4679	3.1757	3.4104	3.0601
H4	1.0869	1.7729	1.7636		4.7958	5.4484	5.4877	4.6917	3.6138	4.2266	3.1710	2.1576	3.0603	2.8723	2.3778	2.5746
C5	4.2708	5.1219	3.9342	4.7958		1.0861	1.0863	1.0858	1.5408	2.1650	2.1756	3.4439	3.0286	2.8186	4.2516	4.3160
H6	4.9852	5.8273	4.8196	5.4484	1.0861		1.7611	1.7617	2.1782	2.5137	3.0765	3.9095	3.5245	3.0105	4.5587	4.5961
H7	4.9736	5.8223	4.4347	5.4877	1.0863	1.7611		1.7577	2.1631	2.4862	2.4998	4.3706	3.9253	3.7668	4.9875	5.3111
H8	3.9567	4.6352	3.6393	4.6917	1.0858	1.7617	1.7577		2.1859	3.0743	2.5353	3.0956	2.3826	3.0697	4.6330	3.9349
C9	3.3729	4.3887	3.1068	3.6138	1.5408	2.1782	2.1631	2.1859		1.0875	1.0871	2.8102	2.9013	1.8201	2.8266	3.7421
H10	4.2093	5.2724	3.9452	4.2266	2.1650	2.5137	2.4862	3.0743	1.0875		1.7512	3.7305	3.9475	2.3579	2.9011	4.5784
H11	2.9062	3.9067	2.3540	3.1710	2.1756	3.0765	2.4998	2.5353	1.0871	1.7512		2.8564	2.9739	2.4133	2.9853	3.9039
C12	1.5395	2.1655	2.1827	2.1576	3.4439	3.9095	4.3706	3.0956	2.8102	3.7305	2.8564		1.0875	1.8228	2.8362	1.0875
H13	2.1833	2.5990	2.4679	3.0603	3.0286	3.5245	3.9253	2.3826	2.9013	3.9475	2.9739	1.0875		2.4120	3.7664	1.7541
S14	2.8151	3.7496	3.1757	2.8723	2.8186	3.0105	3.7668	3.0697	1.8201	2.3579	2.4133	1.8228	2.4120		1.8083	2.3588
O15	2.9951	3.9411	3.4104	2.3778	4.2516	4.5587	4.9875	4.6330	2.8266	2.9011	2.9853	2.8362	3.7664	1.8083		3.2081
H16	2.1610	2.4106	3.0601	2.5746	4.3160	4.5961	5.3111	3.9349	3.7421	4.5784	3.9039	1.0875	1.7541	2.3588	3.2081

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C12	H13	111.259	C1	C12	S14	113.438
C1	C12	H16	109.499	H2	C1	H3	108.304
H2	C1	H4	109.365	H2	C1	C12	109.943
H3	C1	H4	108.575	H3	C1	C12	111.356
H4	C1	C12	109.261	C5	C9	H10	109.716
C5	C9	H11	110.582	C5	C9	S14	113.734
H6	C5	H7	108.320	H6	C5	H8	108.418
H6	C5	C9	110.847	H7	C5	H8	108.042
H7	C5	C9	109.633	H8	C5	C9	111.482
C9	S14	C12	100.964	C9	S14	O15	102.343
H10	C9	H11	107.281	H10	C9	S14	105.594
H11	C9	S14	109.630	C12	S14	O15	102.719
H13	C12	S14	109.336	H13	C12	H16	107.504
S14	C12	H16	105.488

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

using model chemistry: HF/STO-3G

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	-0.184
2	H	0.066
3	H	0.059
4	H	0.093
5	C	-0.181
6	H	0.068
7	H	0.071
8	H	0.061
9	C	-0.184
10	H	0.084
11	H	0.078
12	C	-0.182
13	H	0.068
14	S	0.387
15	O	-0.381
16	H	0.078

	x	y	z	Total
	2.015	-3.026	-0.728	3.708
CHELPG
AIM
ESP

	x	y	z
x	5.774	-0.113	0.403
y	-0.113	5.108	0.459
z	0.403	0.459	3.949

<r²>	233.256
(<r²>)^1/2	15.273

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

using model chemistry: HF/STO-3G

States and conformations

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