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	hartrees
Energy at 0K	-478.000284
Energy at 298.15K
HF Energy	-478.000284
Nuclear repulsion energy	111.087960

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A₁	3138	3138	11.03	99.50	0.66	0.79
2	A₁	3034	3034	31.64	337.42	0.00	0.00
3	A₁	1479	1479	0.63	13.58	0.74	0.85
4	A₁	1359	1359	0.39	0.43	0.46	0.63
5	A₁	1049	1049	11.58	3.32	0.30	0.46
6	A₁	705	705	2.66	13.94	0.14	0.25
7	A₁	262	262	0.08	2.80	0.62	0.76
8	A₂	3118	3118	0.00	20.76	0.75	0.86
9	A₂	1455	1455	0.00	18.43	0.75	0.86
10	A₂	948	948	0.00	2.96	0.75	0.86
11	A₂	185	185	0.00	0.18	0.75	0.86
12	B₁	3110	3110	29.06	121.88	0.75	0.86
13	B₁	1463	1463	15.42	0.56	0.75	0.86
14	B₁	985	985	5.75	1.43	0.75	0.86
15	B₁	181	181	1.30	0.20	0.75	0.86
16	B₂	3139	3139	2.10	54.29	0.75	0.86
17	B₂	3037	3037	29.03	3.44	0.75	0.86
18	B₂	1471	1471	17.23	0.31	0.75	0.86
19	B₂	1335	1335	3.73	1.59	0.75	0.86
20	B₂	907	907	0.36	1.75	0.75	0.86
21	B₂	759	759	0.01	6.12	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.653
C2	0.000	1.379	-0.506
C3	0.000	-1.379	-0.506
H4	0.000	2.293	0.086
H5	0.000	-2.293	0.086
H6	0.892	1.369	-1.134
H7	-0.892	1.369	-1.134
H8	-0.892	-1.369	-1.134
H9	0.892	-1.369	-1.134

	S1	C2	C3	H4	H5	H6	H7	H8	H9
S1		1.8013	1.8013	2.3623	2.3623	2.4213	2.4213	2.4213	2.4213
C2	1.8013		2.7580	1.0896	3.7199	1.0909	1.0909	2.9567	2.9567
C3	1.8013	2.7580		3.7199	1.0896	2.9567	2.9567	1.0909	1.0909
H4	2.3623	1.0896	3.7199		4.5868	1.7718	1.7718	3.9622	3.9622
H5	2.3623	3.7199	1.0896	4.5868		3.9622	3.9622	1.7718	1.7718
H6	2.4213	1.0909	2.9567	1.7718	3.9622		1.7840	3.2681	2.7383
H7	2.4213	1.0909	2.9567	1.7718	3.9622	1.7840		2.7383	3.2681
H8	2.4213	2.9567	1.0909	3.9622	1.7718	3.2681	2.7383		1.7840
H9	2.4213	2.9567	1.0909	3.9622	1.7718	2.7383	3.2681	1.7840

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	H4	107.013	S1	C2	H6	111.309
S1	C2	H7	111.309	S1	C3	H5	107.013
S1	C3	H8	111.309	S1	C3	H9	111.309
C2	S1	C3	99.912	H4	C2	H6	108.699
H4	C2	H7	108.699	H5	C3	H8	108.699
H5	C3	H9	108.699	H6	C2	H7	109.708
H8	C3	H9	109.708

All results from a given calculation for CH₃SCH₃ (Dimethyl sulfide)

using model chemistry: B3PW91/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	-0.114
2	C	-0.283
3	C	-0.283
4	H	0.119
5	H	0.119
6	H	0.110
7	H	0.110
8	H	0.110
9	H	0.110

<r²>	75.854
(<r²>)^1/2	8.709

All results from a given calculation for CH3SCH3 (Dimethyl sulfide)

using model chemistry: B3PW91/Def2TZVPP

States and conformations

All results from a given calculation for CH₃SCH₃ (Dimethyl sulfide)