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	hartrees
Energy at 0K	-836.798220
Energy at 298.15K
HF Energy	-836.798220
Nuclear repulsion energy	149.093145

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	3168	3046	4.01	53.83	0.75	0.86
2	A	3150	3029	3.96	82.81	0.75	0.85
3	A	3053	2935	13.55	135.88	0.03	0.05
4	A	2641	2539	6.13	138.77	0.29	0.45
5	A	1469	1413	8.42	10.68	0.74	0.85
6	A	1449	1393	7.61	15.21	0.75	0.86
7	A	1336	1284	3.74	3.33	0.47	0.64
8	A	970	933	8.30	3.73	0.44	0.61
9	A	965	927	4.16	3.40	0.70	0.82
10	A	884	850	6.64	19.67	0.59	0.74
11	A	706	679	2.05	9.83	0.26	0.41
12	A	522	502	0.61	11.37	0.19	0.32
13	A	335	322	15.53	3.56	0.75	0.86
14	A	240	231	0.27	4.84	0.54	0.70
15	A	165	159	0.48	0.02	0.74	0.85

Atom	x (Å)	y (Å)	z (Å)
C1	-1.654	0.676	-0.005
S2	-0.470	-0.700	0.015
S3	1.350	0.244	-0.088
H4	1.567	0.446	1.230
H5	-1.512	1.295	-0.892
H6	-2.645	0.212	-0.041
H7	-1.572	1.280	0.900

	C1	S2	S3	H4	H5	H6	H7
C1		1.8149	3.0365	3.4573	1.0910	1.0946	1.0914
S2	1.8149		2.0533	2.6338	2.4261	2.3588	2.4322
S3	3.0365	2.0533		1.3508	3.1531	3.9958	3.2539
H4	3.4573	2.6338	1.3508		3.8343	4.4057	3.2643
H5	1.0910	2.4261	3.1531	3.8343		1.7832	1.7931
H6	1.0946	2.3588	3.9958	4.4057	1.7832		1.7829
H7	1.0914	2.4322	3.2539	3.2643	1.7931	1.7829

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	S3	103.265	S2	C1	H5	110.731
S2	C1	H6	105.657	S2	C1	H7	111.172
S2	S3	H4	99.296	H5	C1	H6	109.358
H5	C1	H7	110.496	H6	C1	H7	109.295

All results from a given calculation for CH₃SSH (Hydrogen methyl disulfide)

using model chemistry: B3PW91/6-31G(2df,p)

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	C	-0.453
2	S	-0.049
3	S	-0.209
4	H	0.183
5	H	0.181
6	H	0.176
7	H	0.172

	x	y	z	Total
	-1.115	1.282	0.860	1.904
CHELPG
AIM
ESP

	x	y	z
x	9.338	0.358	0.167
y	0.358	6.219	0.080
z	0.167	0.080	5.526

<r²>	101.951
(<r²>)^1/2	10.097

All results from a given calculation for CH3SSH (Hydrogen methyl disulfide)

using model chemistry: B3PW91/6-31G(2df,p)

States and conformations

All results from a given calculation for CH₃SSH (Hydrogen methyl disulfide)