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	hartrees
Energy at 0K	-827.655381
Energy at 298.15K
HF Energy	-827.655381
Nuclear repulsion energy	146.126232

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	3390	3390	2.15	44.13	0.71	0.83
2	A	3369	3369	8.03	28.60	0.74	0.85
3	A	3200	3200	4.70	54.15	0.01	0.02
4	A	2793	2793	51.43	83.64	0.28	0.43
5	A	1650	1650	5.62	13.95	0.74	0.85
6	A	1632	1632	4.16	19.10	0.75	0.86
7	A	1496	1496	9.79	5.88	0.61	0.76
8	A	1042	1042	7.77	4.83	0.63	0.77
9	A	1036	1036	2.57	5.21	0.74	0.85
10	A	972	972	9.37	18.12	0.69	0.82
11	A	781	781	1.69	12.05	0.27	0.43
12	A	561	561	0.18	9.66	0.33	0.49
13	A	263	263	5.50	5.80	0.70	0.82
14	A	240	240	3.80	13.82	0.72	0.84
15	A	153	153	0.34	0.20	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-1.623	0.727	-0.006
S2	-0.503	-0.739	0.013
S3	1.369	0.248	-0.088
H4	1.514	0.428	1.272
H5	-1.485	1.342	-0.917
H6	-2.665	0.354	0.009
H7	-1.474	1.376	0.880

	C1	S2	S3	H4	H5	H6	H7
C1		1.8447	3.0309	3.4001	1.1082	1.1071	1.1088
S2	1.8447		2.1192	2.6488	2.4827	2.4226	2.4840
S3	3.0309	2.1192		1.3792	3.1673	4.0366	3.2077
H4	3.4001	2.6488	1.3792		3.8240	4.3663	3.1588
H5	1.1082	2.4827	3.1673	3.8240		1.7962	1.7973
H6	1.1071	2.4226	4.0366	4.3663	1.7962		1.7956
H7	1.1088	2.4840	3.2077	3.1588	1.7973	1.7956

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	S3	99.514	S2	C1	H5	112.015
S2	C1	H6	107.683	S2	C1	H7	112.077
S2	S3	H4	96.119	H5	C1	H6	108.358
H5	C1	H7	108.323	H6	C1	H7	108.257

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

using model chemistry: B97D3/STO-3G

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	-0.291
2	S	0.069
3	S	0.013
4	H	-0.018
5	H	0.077
6	H	0.079
7	H	0.072

	x	y	z	Total
	-0.459	0.635	0.679	1.037
CHELPG
AIM
ESP

	x	y	z
x	4.954	0.382	0.316
y	0.382	2.353	0.158
z	0.316	0.158	2.144

<r²>	102.259
(<r²>)^1/2	10.112

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

using model chemistry: B97D3/STO-3G

States and conformations

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