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	hartrees
Energy at 0K	-553.231452
Energy at 298.15K	-553.238175
HF Energy	-553.231452
Nuclear repulsion energy	180.575633

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'	3160	3066	3.21	89.36	0.70	0.83
2	A'	3148	3055	10.41	97.19	0.75	0.86
3	A'	3040	2950	9.16	323.87	0.00	0.00
4	A'	1442	1400	17.24	0.71	0.69	0.82
5	A'	1420	1378	4.07	8.81	0.70	0.82
6	A'	1301	1263	5.83	3.78	0.05	0.09
7	A'	1027	996	114.03	11.18	0.39	0.56
8	A'	1006	976	15.37	0.30	0.75	0.85
9	A'	932	904	16.51	2.14	0.70	0.82
10	A'	621	603	7.97	34.38	0.12	0.22
11	A'	350	340	6.75	2.23	0.21	0.34
12	A'	272	264	0.46	3.77	0.72	0.84
13	A'	209	203	0.32	0.10	0.70	0.82
14	A"	3159	3066	1.13	37.55	0.75	0.86
15	A"	3145	3052	0.08	12.52	0.75	0.86
16	A"	3037	2948	4.61	1.88	0.75	0.86
17	A"	1423	1381	0.00	9.40	0.75	0.86
18	A"	1407	1365	8.34	0.54	0.75	0.86
19	A"	1278	1240	0.30	0.78	0.75	0.86
20	A"	911	884	4.97	0.53	0.75	0.86
21	A"	874	848	1.57	0.13	0.75	0.86
22	A"	650	631	13.47	18.32	0.75	0.86
23	A"	302	293	8.57	4.49	0.75	0.86
24	A"	159	155	0.00	0.06	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.267	0.432	0.000
O2	-1.133	1.074	0.000
C3	0.267	-0.790	1.378
C4	0.267	-0.790	-1.378
H5	1.198	-1.370	1.354
H6	1.198	-1.370	-1.354
H7	0.206	-0.208	2.304
H8	0.206	-0.208	-2.304
H9	-0.614	-1.434	1.275
H10	-0.614	-1.434	-1.275

	S1	O2	C3	C4	H5	H6	H7	H8	H9	H10
S1		1.5404	1.8411	1.8411	2.4388	2.4388	2.3923	2.3923	2.4256	2.4256
O2	1.5404		2.7077	2.7077	3.6392	3.6392	2.9576	2.9576	2.8611	2.8611
C3	1.8411	2.7077		2.7556	1.0978	2.9439	1.0956	3.7283	1.0969	2.8687
C4	1.8411	2.7077	2.7556		2.9439	1.0978	3.7283	1.0956	2.8687	1.0969
H5	2.4388	3.6392	1.0978	2.9439		2.7077	1.7997	3.9646	1.8156	3.1938
H6	2.4388	3.6392	2.9439	1.0978	2.7077		3.9646	1.7997	3.1938	1.8156
H7	2.3923	2.9576	1.0956	3.7283	1.7997	3.9646		4.6087	1.7990	3.8714
H8	2.3923	2.9576	3.7283	1.0956	3.9646	1.7997	4.6087		3.8714	1.7990
H9	2.4256	2.8611	1.0969	2.8687	1.8156	3.1938	1.7990	3.8714		2.5497
H10	2.4256	2.8611	2.8687	1.0969	3.1938	1.8156	3.8714	1.7990	2.5497

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C3	H5	109.549	S1	C3	H7	106.307
S1	C3	H9	108.637	S1	C4	H6	109.549
S1	C4	H8	106.307	S1	C4	H10	108.637
O2	S1	C3	106.061	O2	S1	C4	106.061
C3	S1	C4	96.894	H5	C3	H7	110.270
H5	C3	H9	111.638	H6	C4	H8	110.270
H6	C4	H10	111.638	H7	C3	H9	110.280
H8	C4	H10	110.280

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

using model chemistry: B3LYP/aug-cc-pVDZ

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	0.920
2	O	-0.886
3	C	0.644
4	C	0.644
5	H	-0.215
6	H	-0.215
7	H	-0.237
8	H	-0.237
9	H	-0.208
10	H	-0.208

	x	y	z
x	7.530	-0.844	0.000
y	-0.844	8.234	0.000
z	0.000	0.000	8.994

<r²>	104.755
(<r²>)^1/2	10.235

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

using model chemistry: B3LYP/aug-cc-pVDZ

States and conformations

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