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	hartrees
Energy at 0K	-836.938522
Energy at 298.15K
HF Energy	-836.938522
Nuclear repulsion energy	147.357334

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	3155	3067	7.23	65.49	0.75	0.86
2	A	3137	3051	6.34	103.47	0.74	0.85
3	A	3037	2954	20.10	175.22	0.02	0.04
4	A	2610	2537	13.22	189.76	0.27	0.43
5	A	1466	1426	8.37	12.38	0.74	0.85
6	A	1447	1407	7.60	15.59	0.75	0.86
7	A	1322	1286	7.98	2.68	0.35	0.52
8	A	960	934	6.66	4.37	0.52	0.68
9	A	956	929	3.56	4.31	0.70	0.82
10	A	864	840	4.11	27.48	0.63	0.77
11	A	682	663	2.21	12.53	0.27	0.42
12	A	497	483	0.97	11.62	0.27	0.42
13	A	336	327	16.64	13.79	0.75	0.86
14	A	233	226	0.32	5.93	0.61	0.76
15	A	166	161	0.53	0.01	0.73	0.85

Atom	x (Å)	y (Å)	z (Å)
C1	-1.660	0.695	-0.005
S2	-0.485	-0.711	0.014
S3	1.367	0.245	-0.088
H4	1.573	0.432	1.246
H5	-1.510	1.311	-0.902
H6	-2.660	0.234	-0.035
H7	-1.561	1.302	0.907

	C1	S2	S3	H4	H5	H6	H7
C1		1.8318	3.0616	3.4763	1.0986	1.1019	1.0992
S2	1.8318		2.0869	2.6569	2.4448	2.3721	2.4500
S3	3.0616	2.0869		1.3632	3.1743	4.0281	3.2683
H4	3.4763	2.6569	1.3632		3.8586	4.4273	3.2700
H5	1.0986	2.4448	3.1743	3.8586		1.7988	1.8088
H6	1.1019	2.3721	4.0281	4.4273	1.7988		1.7982
H7	1.0992	2.4500	3.2683	3.2700	1.8088	1.7982

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	S3	102.557	S2	C1	H5	110.576
S2	C1	H6	105.183	S2	C1	H7	110.932
S2	S3	H4	98.546	H5	C1	H6	109.661
H5	C1	H7	110.773	H6	C1	H7	109.564

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

using model chemistry: TPSSh/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	C	-0.144
2	S	-0.086
3	S	-0.112
4	H	0.106
5	H	0.083
6	H	0.077
7	H	0.075

	x	y	z	Total
	-1.013	1.248	0.902	1.843
CHELPG
AIM
ESP

	x	y	z
x	9.107	0.326	0.259
y	0.326	5.645	0.129
z	0.259	0.129	4.959

<r²>	103.799
(<r²>)^1/2	10.188

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

using model chemistry: TPSSh/cc-pVDZ

States and conformations

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