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	hartrees
Energy at 0K	-836.525205
Energy at 298.15K
HF Energy	-836.391812
Nuclear repulsion energy	148.039951

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	3196	3044	6.05	63.74	0.75	0.86
2	A	3182	3030	5.72	91.06	0.73	0.84
3	A	3087	2940	20.01	150.97	0.02	0.04
4	A	2691	2563	11.82	160.85	0.30	0.46
5	A	1502	1431	11.43	8.64	0.70	0.83
6	A	1479	1409	9.74	12.81	0.75	0.86
7	A	1391	1325	2.73	2.11	0.75	0.86
8	A	1002	954	7.68	3.39	0.29	0.45
9	A	996	949	3.48	2.19	0.65	0.79
10	A	899	856	10.94	23.81	0.57	0.73
11	A	711	677	1.40	15.83	0.32	0.49
12	A	505	481	0.84	18.45	0.21	0.34
13	A	307	293	20.02	1.11	0.75	0.86
14	A	240	229	0.10	5.11	0.54	0.70
15	A	174	166	0.83	0.11	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-1.651	0.692	-0.005
S2	-0.484	-0.709	0.015
S3	1.362	0.243	-0.088
H4	1.572	0.449	1.226
H5	-1.495	1.312	-0.887
H6	-2.649	0.251	-0.047
H7	-1.563	1.294	0.898

	C1	S2	S3	H4	H5	H6	H7
C1		1.8231	3.0469	3.4588	1.0889	1.0917	1.0894
S2	1.8231		2.0799	2.6526	2.4334	2.3688	2.4403
S3	3.0469	2.0799		1.3457	3.1531	4.0108	3.2600
H4	3.4588	2.6526	1.3457		3.8230	4.4132	3.2635
H5	1.0889	2.4334	3.1531	3.8230		1.7784	1.7859
H6	1.0917	2.3688	4.0108	4.4132	1.7784		1.7776
H7	1.0894	2.4403	3.2600	3.2635	1.7859	1.7776

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	S3	102.439	S2	C1	H5	110.828
S2	C1	H6	105.975	S2	C1	H7	111.325
S2	S3	H4	99.243	H5	C1	H6	109.281
H5	C1	H7	110.144	H6	C1	H7	109.176

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

using model chemistry: B2PLYP/6-31+G**

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	-0.533
2	S	0.010
3	S	-0.084
4	H	0.072
5	H	0.186
6	H	0.174
7	H	0.176

	x	y	z	Total
	-1.054	1.349	0.986	1.975
CHELPG
AIM
ESP

	x	y	z
x	9.483	0.256	0.178
y	0.256	6.715	0.076
z	0.178	0.076	5.863

<r²>	103.782
(<r²>)^1/2	10.187

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

using model chemistry: B2PLYP/6-31+G**

States and conformations

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