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	hartrees
Energy at 0K	-552.857495
Energy at 298.15K	-552.864081
HF Energy	-552.857495
Nuclear repulsion energy	179.727571

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'	3101	3101	3.18	92.62	0.71	0.83
2	A'	3089	3089	9.92	102.53	0.75	0.86
3	A'	2971	2971	8.67	365.18	0.00	0.00
4	A'	1391	1391	17.02	0.80	0.68	0.81
5	A'	1369	1369	4.09	9.86	0.68	0.81
6	A'	1240	1240	7.68	2.46	0.06	0.11
7	A'	1016	1016	118.45	16.73	0.29	0.45
8	A'	962	962	12.90	0.38	0.58	0.73
9	A'	895	895	7.69	1.05	0.75	0.86
10	A'	600	600	10.80	28.65	0.14	0.25
11	A'	338	338	4.94	2.59	0.18	0.30
12	A'	263	263	0.41	4.12	0.72	0.83
13	A'	204	204	0.23	0.12	0.63	0.77
14	A"	3102	3102	1.01	40.33	0.75	0.86
15	A"	3086	3086	0.06	13.40	0.75	0.86
16	A"	2970	2970	4.30	3.49	0.75	0.86
17	A"	1371	1371	0.00	9.66	0.75	0.86
18	A"	1354	1354	8.68	0.52	0.75	0.86
19	A"	1216	1216	0.87	0.26	0.75	0.86
20	A"	870	870	5.21	0.66	0.75	0.86
21	A"	833	833	2.04	0.16	0.75	0.86
22	A"	623	623	15.94	16.44	0.75	0.86
23	A"	289	289	6.32	4.50	0.75	0.86
24	A"	153	153	0.00	0.07	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.268	0.437	0.000
O2	-1.137	1.087	0.000
C3	0.268	-0.799	1.376
C4	0.268	-0.799	-1.376
H5	1.205	-1.385	1.348
H6	1.205	-1.385	-1.348
H7	0.208	-0.218	2.311
H8	0.208	-0.218	-2.311
H9	-0.620	-1.445	1.267
H10	-0.620	-1.445	-1.267

	S1	O2	C3	C4	H5	H6	H7	H8	H9	H10
S1		1.5479	1.8498	1.8498	2.4520	2.4520	2.4030	2.4030	2.4368	2.4368
O2	1.5479		2.7247	2.7247	3.6616	3.6616	2.9754	2.9754	2.8782	2.8782
C3	1.8498	2.7247		2.7525	1.1049	2.9396	1.1025	3.7335	1.1041	2.8626
C4	1.8498	2.7247	2.7525		2.9396	1.1049	3.7335	1.1025	2.8626	1.1041
H5	2.4520	3.6616	1.1049	2.9396		2.6959	1.8118	3.9679	1.8277	3.1894
H6	2.4520	3.6616	2.9396	1.1049	2.6959		3.9679	1.8118	3.1894	1.8277
H7	2.4030	2.9754	1.1025	3.7335	1.8118	3.9679		4.6226	1.8119	3.8727
H8	2.4030	2.9754	3.7335	1.1025	3.9679	1.8118	4.6226		3.8727	1.8119
H9	2.4368	2.8782	1.1041	2.8626	1.8277	3.1894	1.8119	3.8727		2.5342
H10	2.4368	2.8782	2.8626	1.1041	3.1894	1.8277	3.8727	1.8119	2.5342

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C3	H5	109.581	S1	C3	H7	106.191
S1	C3	H9	108.517	S1	C4	H6	109.581
S1	C4	H8	106.191	S1	C4	H10	108.517
O2	S1	C3	106.291	O2	S1	C4	106.291
C3	S1	C4	96.148	H5	C3	H7	110.321
H5	C3	H9	111.664	H6	C4	H8	110.321
H6	C4	H10	111.664	H7	C3	H9	110.398
H8	C4	H10	110.398

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

using model chemistry: PBEPBEultrafine/daug-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	1.063
2	O	-0.936
3	C	0.424
4	C	0.424
5	H	-0.180
6	H	-0.180
7	H	-0.216
8	H	-0.216
9	H	-0.092
10	H	-0.092

	x	y	z	Total
	2.569	-3.135	0.000	4.053
CHELPG
AIM
ESP

	x	y	z
x	7.948	-0.889	0.000
y	-0.889	8.783	0.000
z	0.000	0.000	9.495

<r²>	105.443
(<r²>)^1/2	10.269

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

using model chemistry: PBEPBEultrafine/daug-cc-pVDZ

States and conformations

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