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	hartrees
Energy at 0K	-553.279526
Energy at 298.15K	-553.286281
HF Energy	-553.279526
Nuclear repulsion energy	181.235359

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'	3155	3041	4.96	98.48	0.70	0.82
2	A'	3145	3031	14.72	106.39	0.75	0.86
3	A'	3043	2933	10.28	283.39	0.00	0.00
4	A'	1487	1433	19.58	2.24	0.73	0.84
5	A'	1467	1413	4.26	17.35	0.71	0.83
6	A'	1343	1294	5.60	0.97	0.14	0.25
7	A'	1057	1019	125.98	7.76	0.44	0.62
8	A'	1020	983	15.07	4.73	0.61	0.75
9	A'	950	916	16.08	7.43	0.72	0.83
10	A'	619	597	9.28	30.74	0.12	0.21
11	A'	352	339	7.93	2.25	0.35	0.52
12	A'	265	255	0.37	2.78	0.71	0.83
13	A'	218	210	0.58	0.09	0.50	0.67
14	A"	3154	3040	2.59	41.36	0.75	0.86
15	A"	3142	3028	0.22	11.82	0.75	0.86
16	A"	3041	2931	6.01	0.69	0.75	0.86
17	A"	1470	1416	0.03	18.25	0.75	0.86
18	A"	1453	1401	9.70	2.34	0.75	0.86
19	A"	1318	1271	0.32	0.14	0.75	0.86
20	A"	923	889	4.41	5.53	0.75	0.86
21	A"	887	855	1.16	0.39	0.75	0.86
22	A"	646	622	17.74	19.19	0.75	0.86
23	A"	301	290	9.08	4.56	0.75	0.86
24	A"	165	159	0.00	0.28	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.263	0.435	0.000
O2	-1.115	1.088	0.000
C3	0.263	-0.798	1.368
C4	0.263	-0.798	-1.368
H5	1.193	-1.370	1.351
H6	1.193	-1.370	-1.351
H7	0.188	-0.230	2.294
H8	0.188	-0.230	-2.294
H9	-0.606	-1.447	1.254
H10	-0.606	-1.447	-1.254

	S1	O2	C3	C4	H5	H6	H7	H8	H9	H10
S1		1.5251	1.8419	1.8419	2.4389	2.4389	2.3895	2.3895	2.4227	2.4227
O2	1.5251		2.7073	2.7073	3.6324	3.6324	2.9492	2.9492	2.8735	2.8735
C3	1.8419	2.7073		2.7354	1.0915	2.9296	1.0892	3.7061	1.0904	2.8370
C4	1.8419	2.7073	2.7354		2.9296	1.0915	3.7061	1.0892	2.8370	1.0904
H5	2.4389	3.6324	1.0915	2.9296		2.7021	1.7882	3.9489	1.8034	3.1667
H6	2.4389	3.6324	2.9296	1.0915	2.7021		3.9489	1.7882	3.1667	1.8034
H7	2.3895	2.9492	1.0892	3.7061	1.7882	3.9489		4.5876	1.7869	3.8337
H8	2.3895	2.9492	3.7061	1.0892	3.9489	1.7882	4.5876		3.8337	1.7869
H9	2.4227	2.8735	1.0904	2.8370	1.8034	3.1667	1.7869	3.8337		2.5076
H10	2.4227	2.8735	2.8370	1.0904	3.1667	1.8034	3.8337	1.7869	2.5076

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C3	H5	109.839	S1	C3	H7	106.368
S1	C3	H9	108.703	S1	C4	H6	109.839
S1	C4	H8	106.368	S1	C4	H10	108.703
O2	S1	C3	106.667	O2	S1	C4	106.667
C3	S1	C4	95.898	H5	C3	H7	110.170
H5	C3	H9	111.487	H6	C4	H8	110.170
H6	C4	H10	111.487	H7	C3	H9	110.132
H8	C4	H10	110.132

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

using model chemistry: TPSSh/TZVP

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	0.484
2	O	-0.536
3	C	-0.378
4	C	-0.378
5	H	0.115
6	H	0.115
7	H	0.150
8	H	0.150
9	H	0.139
10	H	0.139

	x	y	z	Total
	2.742	-3.246	0.000	4.249
CHELPG
AIM
ESP

	x	y	z
x	6.430	-0.952	0.000
y	-0.952	7.162	0.000
z	0.000	0.000	7.879

<r²>	104.050
(<r²>)^1/2	10.201

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

using model chemistry: TPSSh/TZVP

States and conformations

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