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	hartrees
Energy at 0K	-553.271210
Energy at 298.15K	-553.278155
HF Energy	-553.271210
Nuclear repulsion energy	184.985420

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'	3172	3172	2.85	94.93	0.71	0.83
2	A'	3166	3166	8.48	93.12	0.74	0.85
3	A'	3061	3061	5.97	293.69	0.00	0.00
4	A'	1475	1475	18.41	1.62	0.75	0.86
5	A'	1453	1453	4.56	11.95	0.71	0.83
6	A'	1337	1337	13.18	1.58	0.09	0.17
7	A'	1148	1148	142.83	9.80	0.50	0.66
8	A'	1027	1027	17.29	1.23	0.46	0.63
9	A'	961	961	5.84	2.57	0.72	0.84
10	A'	669	669	7.48	23.18	0.11	0.20
11	A'	375	375	6.55	1.48	0.40	0.58
12	A'	285	285	0.43	2.26	0.71	0.83
13	A'	232	232	0.41	0.11	0.66	0.79
14	A"	3172	3172	0.98	39.33	0.75	0.86
15	A"	3162	3162	0.08	9.84	0.75	0.86
16	A"	3059	3059	3.16	0.54	0.75	0.86
17	A"	1456	1456	0.03	12.60	0.75	0.86
18	A"	1439	1439	9.47	1.19	0.75	0.86
19	A"	1316	1316	2.71	0.06	0.75	0.86
20	A"	929	929	10.11	2.05	0.75	0.86
21	A"	888	888	2.83	0.02	0.75	0.86
22	A"	695	695	16.88	11.54	0.75	0.86
23	A"	325	325	9.01	3.20	0.75	0.86
24	A"	188	188	0.00	0.12	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.255	0.423	0.000
O2	-1.080	1.065	0.000
C3	0.255	-0.776	1.344
C4	0.255	-0.776	-1.344
H5	1.176	-1.357	1.324
H6	1.176	-1.357	-1.324
H7	0.198	-0.208	2.269
H8	0.198	-0.208	-2.269
H9	-0.619	-1.420	1.250
H10	-0.619	-1.420	-1.250

	S1	O2	C3	C4	H5	H6	H7	H8	H9	H10
S1		1.4810	1.8007	1.8007	2.4019	2.4019	2.3561	2.3561	2.3913	2.3913
O2	1.4810		2.6414	2.6414	3.5648	3.5648	2.8987	2.8987	2.8193	2.8193
C3	1.8007	2.6414		2.6877	1.0892	2.8817	1.0877	3.6582	1.0891	2.8114
C4	1.8007	2.6414	2.6877		2.8817	1.0892	3.6582	1.0877	2.8114	1.0891
H5	2.4019	3.5648	1.0892	2.8817		2.6483	1.7808	3.8977	1.7974	3.1385
H6	2.4019	3.5648	2.8817	1.0892	2.6483		3.8977	1.7808	3.1385	1.7974
H7	2.3561	2.8987	1.0877	3.6582	1.7808	3.8977		4.5389	1.7819	3.8105
H8	2.3561	2.8987	3.6582	1.0877	3.8977	1.7808	4.5389		3.8105	1.7819
H9	2.3913	2.8193	1.0891	2.8114	1.7974	3.1385	1.7819	3.8105		2.4994
H10	2.3913	2.8193	2.8114	1.0891	3.1385	1.7974	3.8105	1.7819	2.4994

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C3	H5	109.976	S1	C3	H7	106.694
S1	C3	H9	109.195	S1	C4	H6	109.976
S1	C4	H8	106.694	S1	C4	H10	109.195
O2	S1	C3	106.790	O2	S1	C4	106.790
C3	S1	C4	96.535	H5	C3	H7	109.780
H5	C3	H9	111.200	H6	C4	H8	109.780
H6	C4	H10	111.200	H7	C3	H9	109.889
H8	C4	H10	109.889

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

using model chemistry: mPW1PW91/Def2TZVPP

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	0.453
2	O	-0.550
3	C	-0.284
4	C	-0.284
5	H	0.100
6	H	0.100
7	H	0.123
8	H	0.123
9	H	0.110
10	H	0.110

	x	y	z	Total
	2.423	-3.128	0.000	3.957
CHELPG
AIM
ESP

	x	y	z
x	6.482	-0.697	0.000
y	-0.697	7.167	0.000
z	0.000	0.000	7.966

<r²>	100.546
(<r²>)^1/2	10.027

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

using model chemistry: mPW1PW91/Def2TZVPP

States and conformations

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