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	hartrees
Energy at 0K	-553.149618
Energy at 298.15K	-553.156101
HF Energy	-553.149618
Nuclear repulsion energy	177.972615

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'	3085	3079	4.46	92.20	0.71	0.83
2	A'	3072	3066	13.37	104.99	0.75	0.86
3	A'	2965	2960	10.59	349.45	0.00	0.00
4	A'	1403	1400	15.24	0.69	0.71	0.83
5	A'	1381	1378	3.50	9.68	0.68	0.81
6	A'	1248	1246	4.16	4.04	0.04	0.08
7	A'	982	981	105.71	15.33	0.30	0.47
8	A'	964	962	13.49	0.32	0.48	0.65
9	A'	890	889	17.80	2.35	0.68	0.81
10	A'	559	558	12.04	34.56	0.14	0.25
11	A'	334	334	5.36	3.19	0.19	0.32
12	A'	258	258	0.30	4.90	0.71	0.83
13	A'	193	193	0.25	0.13	0.71	0.83
14	A"	3084	3079	1.82	39.84	0.75	0.86
15	A"	3068	3063	0.13	14.35	0.75	0.86
16	A"	2963	2957	5.79	3.15	0.75	0.86
17	A"	1384	1381	0.01	9.96	0.75	0.86
18	A"	1368	1365	7.21	0.51	0.75	0.86
19	A"	1224	1222	0.00	0.71	0.75	0.86
20	A"	872	870	3.50	0.54	0.75	0.86
21	A"	839	838	1.13	0.16	0.75	0.86
22	A"	584	582	16.66	20.77	0.75	0.86
23	A"	285	284	6.23	5.53	0.75	0.86
24	A"	144	144	0.00	0.08	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.270	0.443	0.000
O2	-1.145	1.097	0.000
C3	0.270	-0.810	1.398
C4	0.270	-0.810	-1.398
H5	1.208	-1.393	1.366
H6	1.208	-1.393	-1.366
H7	0.210	-0.225	2.330
H8	0.210	-0.225	-2.330
H9	-0.618	-1.456	1.288
H10	-0.618	-1.456	-1.288

	S1	O2	C3	C4	H5	H6	H7	H8	H9	H10
S1		1.5585	1.8774	1.8774	2.4732	2.4732	2.4246	2.4246	2.4602	2.4602
O2	1.5585		2.7552	2.7552	3.6875	3.6875	3.0019	3.0019	2.9071	2.9071
C3	1.8774	2.7552		2.7956	1.1044	2.9763	1.1020	3.7737	1.1032	2.9012
C4	1.8774	2.7552	2.7956		2.9763	1.1044	3.7737	1.1020	2.9012	1.1032
H5	2.4732	3.6875	1.1044	2.9763		2.7323	1.8131	4.0024	1.8279	3.2215
H6	2.4732	3.6875	2.9763	1.1044	2.7323		4.0024	1.8131	3.2215	1.8279
H7	2.4246	3.0019	1.1020	3.7737	1.8131	4.0024		4.6598	1.8125	3.9098
H8	2.4246	3.0019	3.7737	1.1020	4.0024	1.8131	4.6598		3.9098	1.8125
H9	2.4602	2.9071	1.1032	2.9012	1.8279	3.2215	1.8125	3.9098		2.5754
H10	2.4602	2.9071	2.9012	1.1032	3.2215	1.8279	3.9098	1.8125	2.5754

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C3	H5	109.326	S1	C3	H7	105.993
S1	C3	H9	108.454	S1	C4	H6	109.326
S1	C4	H8	105.993	S1	C4	H10	108.454
O2	S1	C3	106.249	O2	S1	C4	106.249
C3	S1	C4	96.240	H5	C3	H7	110.518
H5	C3	H9	111.791	H6	C4	H8	110.518
H6	C4	H10	111.791	H7	C3	H9	110.562
H8	C4	H10	110.562

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

using model chemistry: BLYP/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	0.880
2	O	-0.819
3	C	0.808
4	C	0.808
5	H	-0.274
6	H	-0.274
7	H	-0.305
8	H	-0.305
9	H	-0.260
10	H	-0.260

	x	y	z	Total
	2.664	-3.127	0.000	4.108
CHELPG
AIM
ESP

	x	y	z
x	7.987	-0.980	0.000
y	-0.980	8.899	0.000
z	0.000	0.000	9.665

<r²>	107.556
(<r²>)^1/2	10.371

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

using model chemistry: BLYP/aug-cc-pVDZ

States and conformations

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