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	hartrees
Energy at 0K	-551.655324
Energy at 298.15K	-551.662567
HF Energy	-551.655324
Nuclear repulsion energy	185.688431

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3277	2965	6.39	86.92	0.70	0.83
2	A'	3270	2958	17.43	90.19	0.74	0.85
3	A'	3178	2875	11.14	292.03	0.00	0.00
4	A'	1597	1444	16.19	0.92	0.73	0.85
5	A'	1576	1425	4.82	7.04	0.71	0.83
6	A'	1479	1338	6.35	4.51	0.07	0.13
7	A'	1182	1069	165.42	8.18	0.52	0.69
8	A'	1126	1019	20.62	0.69	0.51	0.68
9	A'	1055	954	16.34	1.62	0.69	0.81
10	A'	730	660	2.32	34.08	0.10	0.18
11	A'	402	364	10.67	1.32	0.21	0.34
12	A'	305	276	0.50	2.09	0.68	0.81
13	A'	253	229	0.46	0.04	0.62	0.77
14	A"	3276	2964	3.49	36.06	0.75	0.86
15	A"	3264	2953	0.31	10.51	0.75	0.86
16	A"	3174	2871	7.14	0.30	0.75	0.86
17	A"	1579	1429	0.24	7.52	0.75	0.86
18	A"	1563	1414	8.00	1.23	0.75	0.86
19	A"	1458	1319	0.15	1.32	0.75	0.86
20	A"	1028	930	10.70	0.66	0.75	0.86
21	A"	977	884	1.16	0.12	0.75	0.86
22	A"	769	695	9.06	15.37	0.75	0.86
23	A"	355	321	14.07	2.72	0.75	0.86
24	A"	208	188	0.00	0.03	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.254	0.413	0.000
O2	-1.076	1.047	0.000
C3	0.254	-0.761	1.357
C4	0.254	-0.761	-1.357
H5	1.166	-1.342	1.339
H6	1.166	-1.342	-1.339
H7	0.204	-0.187	2.270
H8	0.204	-0.187	-2.270
H9	-0.616	-1.399	1.278
H10	-0.616	-1.399	-1.278

	S1	O2	C3	C4	H5	H6	H7	H8	H9	H10
S1		1.4733	1.7948	1.7948	2.3890	2.3890	2.3490	2.3490	2.3816	2.3816
O2	1.4733		2.6232	2.6232	3.5399	3.5399	2.8837	2.8837	2.7977	2.7977
C3	1.7948	2.6232		2.7145	1.0818	2.9055	1.0800	3.6733	1.0811	2.8472
C4	1.7948	2.6232	2.7145		2.9055	1.0818	3.6733	1.0800	2.8472	1.0811
H5	2.3890	3.5399	1.0818	2.9055		2.6787	1.7686	3.9105	1.7838	3.1667
H6	2.3890	3.5399	2.9055	1.0818	2.6787		3.9105	1.7686	3.1667	1.7838
H7	2.3490	2.8837	1.0800	3.6733	1.7686	3.9105		4.5410	1.7678	3.8381
H8	2.3490	2.8837	3.6733	1.0800	3.9105	1.7686	4.5410		3.8381	1.7678
H9	2.3816	2.7977	1.0811	2.8472	1.7838	3.1667	1.7678	3.8381		2.5558
H10	2.3816	2.7977	2.8472	1.0811	3.1667	1.7838	3.8381	1.7678	2.5558

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C3	H5	109.807	S1	C3	H7	106.947
S1	C3	H9	109.290	S1	C4	H6	109.807
S1	C4	H8	106.947	S1	C4	H10	109.290
O2	S1	C3	106.352	O2	S1	C4	106.352
C3	S1	C4	98.263	H5	C3	H7	109.799
H5	C3	H9	111.127	H6	C4	H8	109.799
H6	C4	H10	111.127	H7	C3	H9	109.777
H8	C4	H10	109.777

All results from a given calculation for CH₃SOCH₃ (Dimethyl sulfoxide)

using model chemistry: HF/daug-cc-pVTZ

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	S	0.731
2	O	-1.165
3	C	-1.248
4	C	-1.248
5	H	0.549
6	H	0.549
7	H	0.590
8	H	0.590
9	H	0.326
10	H	0.326

	x	y	z	Total
	2.800	-3.526	0.000	4.502
CHELPG
AIM
ESP

	x	y	z
x	6.569	-0.510	0.000
y	-0.510	7.125	0.000
z	0.000	0.000	7.936

<r²>	100.464
(<r²>)^1/2	10.023

All results from a given calculation for CH3SOCH3 (Dimethyl sulfoxide)

using model chemistry: HF/daug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃SOCH₃ (Dimethyl sulfoxide)