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	hartrees
Energy at 0K	-836.591730
Energy at 298.15K
HF Energy	-836.591730
Nuclear repulsion energy	148.499773

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	3171	3043	5.69	60.74	0.75	0.86
2	A	3156	3029	4.88	93.87	0.74	0.85
3	A	3062	2938	16.62	176.88	0.02	0.03
4	A	2645	2539	8.18	172.56	0.28	0.44
5	A	1473	1413	12.43	9.92	0.75	0.86
6	A	1452	1393	10.65	15.92	0.75	0.86
7	A	1354	1299	1.37	3.72	0.36	0.53
8	A	981	941	8.31	6.05	0.54	0.70
9	A	975	936	4.90	5.19	0.69	0.82
10	A	881	846	5.75	23.98	0.62	0.76
11	A	714	685	2.13	11.79	0.35	0.52
12	A	517	496	0.82	14.14	0.27	0.42
13	A	326	313	19.60	10.08	0.75	0.86
14	A	240	230	0.26	4.17	0.60	0.75
15	A	176	169	0.83	0.10	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-1.646	0.688	-0.005
S2	-0.481	-0.706	0.015
S3	1.356	0.243	-0.088
H4	1.563	0.442	1.236
H5	-1.495	1.305	-0.890
H6	-2.643	0.244	-0.041
H7	-1.554	1.292	0.897

	C1	S2	S3	H4	H5	H6	H7
C1		1.8170	3.0363	3.4490	1.0891	1.0923	1.0896
S2	1.8170		2.0708	2.6431	2.4273	2.3626	2.4333
S3	3.0363	2.0708		1.3545	3.1466	4.0000	3.2466
H4	3.4490	2.6431	1.3545		3.8226	4.4000	3.2480
H5	1.0891	2.4273	3.1466	3.8226		1.7790	1.7884
H6	1.0923	2.3626	4.0000	4.4000	1.7790		1.7787
H7	1.0896	2.4333	3.2466	3.2480	1.7884	1.7787

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	S3	102.503	S2	C1	H5	110.775
S2	C1	H6	105.895	S2	C1	H7	111.204
S2	S3	H4	98.853	H5	C1	H6	109.276
H5	C1	H7	110.349	H6	C1	H7	109.220

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

using model chemistry: PBE1PBE/TZVP

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	-0.375
2	S	-0.055
3	S	-0.131
4	H	0.114
5	H	0.160
6	H	0.140
7	H	0.147

	x	y	z	Total
	-1.050	1.345	0.978	1.967
CHELPG
AIM
ESP

	x	y	z
x	9.269	0.302	0.171
y	0.302	6.003	0.119
z	0.171	0.119	5.259

<r²>	102.764
(<r²>)^1/2	10.137

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

using model chemistry: PBE1PBE/TZVP

States and conformations

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