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	hartrees
Energy at 0K	-836.582253
Energy at 298.15K
HF Energy	-836.435034
Nuclear repulsion energy	147.164765

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	3175	3175	5.11	55.81	0.75	0.86
2	A	3156	3156	5.45	81.02	0.74	0.85
3	A	3058	3058	17.53	195.13	0.03	0.05
4	A	2646	2646	3.40	161.75	0.21	0.35
5	A	1456	1456	8.08	4.37	0.71	0.83
6	A	1437	1437	8.27	5.35	0.75	0.86
7	A	1323	1323	3.99	0.59	0.27	0.42
8	A	966	966	5.30	1.70	0.07	0.14
9	A	963	963	2.15	0.38	0.22	0.36
10	A	869	869	3.31	9.91	0.41	0.59
11	A	694	694	1.39	15.50	0.24	0.39
12	A	498	498	0.72	15.65	0.15	0.26
13	A	309	309	12.92	0.95	0.74	0.85
14	A	237	237	0.21	5.27	0.51	0.67
15	A	169	169	0.38	0.02	0.71	0.83

Atom	x (Å)	y (Å)	z (Å)
C1	-1.651	0.703	-0.004
S2	-0.492	-0.715	0.013
S3	1.369	0.245	-0.088
H4	1.569	0.421	1.244
H5	-1.491	1.317	-0.897
H6	-2.659	0.266	-0.034
H7	-1.541	1.307	0.904

	C1	S2	S3	H4	H5	H6	H7
C1		1.8321	3.0562	3.4649	1.0953	1.0989	1.0957
S2	1.8321		2.0966	2.6558	2.4407	2.3793	2.4458
S3	3.0562	2.0966		1.3585	3.1602	4.0285	3.2527
H4	3.4649	2.6558	1.3585		3.8407	4.4194	3.2512
H5	1.0953	2.4407	3.1602	3.8407		1.7924	1.8017
H6	1.0989	2.3793	4.0285	4.4194	1.7924		1.7924
H7	1.0957	2.4458	3.2527	3.2512	1.8017	1.7924

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	S3	101.927	S2	C1	H5	110.427
S2	C1	H6	105.801	S2	C1	H7	110.787
S2	S3	H4	98.197	H5	C1	H6	109.546
H5	C1	H7	110.644	H6	C1	H7	109.514

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

using model chemistry: B2PLYP/aug-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	0.458
2	S	0.039
3	S	-0.107
4	H	0.112
5	H	-0.154
6	H	-0.181
7	H	-0.167

	x	y	z	Total
	-1.055	1.216	0.784	1.790
CHELPG
AIM
ESP

	x	y	z
x	10.909	0.174	0.152
y	0.174	7.976	0.056
z	0.152	0.056	6.926

<r²>	104.446
(<r²>)^1/2	10.220

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

using model chemistry: B2PLYP/aug-cc-pVDZ

States and conformations

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