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	hartrees
Energy at 0K	-552.703580
Energy at 298.15K	-552.709805
HF Energy	-552.703580
Nuclear repulsion energy	171.836286

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'	3157	3113	2.23	99.00	0.70	0.82
2	A'	3146	3102	9.53	102.24	0.75	0.86
3	A'	3016	2975	6.84	221.28	0.00	0.01
4	A'	1469	1448	29.08	3.53	0.71	0.83
5	A'	1448	1428	7.09	27.50	0.72	0.84
6	A'	1313	1295	5.20	0.26	0.73	0.84
7	A'	994	981	23.67	10.26	0.71	0.83
8	A'	966	953	17.55	6.55	0.66	0.80
9	A'	823	812	33.91	9.82	0.58	0.73
10	A'	540	532	13.34	35.98	0.10	0.18
11	A'	290	286	4.67	3.13	0.37	0.54
12	A'	237	233	1.49	3.23	0.75	0.86
13	A'	171	169	0.66	0.10	0.39	0.56
14	A"	3156	3112	1.80	35.22	0.75	0.86
15	A"	3143	3100	0.04	7.76	0.75	0.86
16	A"	3016	2974	3.35	0.64	0.75	0.86
17	A"	1453	1433	1.62	34.77	0.75	0.86
18	A"	1435	1415	13.70	3.95	0.75	0.86
19	A"	1289	1271	0.95	0.51	0.75	0.86
20	A"	913	901	0.76	9.42	0.75	0.86
21	A"	884	872	1.63	1.69	0.75	0.86
22	A"	562	554	16.61	23.05	0.75	0.86
23	A"	223	220	4.76	6.82	0.75	0.86
24	A"	125	123	0.03	0.06	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.291	0.455	0.000
O2	-1.233	1.154	0.000
C3	0.291	-0.847	1.425
C4	0.291	-0.847	-1.425
H5	1.213	-1.441	1.352
H6	1.213	-1.441	-1.352
H7	0.259	-0.274	2.360
H8	0.259	-0.274	-2.360
H9	-0.611	-1.465	1.317
H10	-0.611	-1.465	-1.317

	S1	O2	C3	C4	H5	H6	H7	H8	H9	H10
S1		1.6763	1.9301	1.9301	2.5053	2.5053	2.4705	2.4705	2.4973	2.4973
O2	1.6763		2.8907	2.8907	3.8144	3.8144	3.1361	3.1361	2.9971	2.9971
C3	1.9301	2.8907		2.8493	1.0998	2.9857	1.0977	3.8282	1.0992	2.9515
C4	1.9301	2.8907	2.8493		2.9857	1.0998	3.8282	1.0977	2.9515	1.0992
H5	2.5053	3.8144	1.0998	2.9857		2.7041	1.8141	4.0070	1.8251	3.2329
H6	2.5053	3.8144	2.9857	1.0998	2.7041		4.0070	1.8141	3.2329	1.8251
H7	2.4705	3.1361	1.0977	3.8282	1.8141	4.0070		4.7205	1.8073	3.9620
H8	2.4705	3.1361	3.8282	1.0977	4.0070	1.8141	4.7205		3.9620	1.8073
H9	2.4973	2.9971	1.0992	2.9515	1.8251	3.2329	1.8073	3.9620		2.6334
H10	2.4973	2.9971	2.9515	1.0992	3.2329	1.8251	3.9620	1.8073	2.6334

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C3	H5	108.425	S1	C3	H7	106.072
S1	C3	H9	107.884	S1	C4	H6	108.425
S1	C4	H8	106.072	S1	C4	H10	107.884
O2	S1	C3	106.342	O2	S1	C4	106.342
C3	S1	C4	95.145	H5	C3	H7	111.286
H5	C3	H9	112.191	H6	C4	H8	111.286
H6	C4	H10	112.191	H7	C3	H9	110.707
H8	C4	H10	110.707

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

using model chemistry: PBEPBE/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	S	0.729
2	O	-0.609
3	C	-0.670
4	C	-0.670
5	H	0.185
6	H	0.185
7	H	0.214
8	H	0.214
9	H	0.211
10	H	0.211

	x	y	z	Total
	2.901	-3.472	0.000	4.525
CHELPG
AIM
ESP

	x	y	z
x	6.182	-1.410	0.000
y	-1.410	6.858	0.000
z	0.000	0.000	7.470

<r²>	112.832
(<r²>)^1/2	10.622

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

using model chemistry: PBEPBE/6-31G

States and conformations

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