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	hartrees
Energy at 0K	-836.552729
Energy at 298.15K
HF Energy	-836.552729
Nuclear repulsion energy	148.650163

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3073	3073	5.95
2	A	3056	3056	5.88
3	A	2970	2970	16.26
4	A	2531	2531	10.55
5	A	1423	1423	8.84
6	A	1401	1401	8.72
7	A	1286	1286	1.88
8	A	937	937	5.29
9	A	931	931	4.54
10	A	853	853	5.40
11	A	672	672	3.07
12	A	499	499	0.72
13	A	340	340	12.18
14	A	233	233	0.21
15	A	159	159	0.47

Atom	x (Å)	y (Å)	z (Å)
C1	-1.663	0.674	-0.005
S2	-0.469	-0.700	0.016
S3	1.354	0.245	-0.089
H4	1.573	0.453	1.238
H5	-1.518	1.301	-0.892
H6	-2.656	0.204	-0.050
H7	-1.589	1.277	0.907

	C1	S2	S3	H4	H5	H6	H7
C1		1.8215	3.0490	3.4744	1.0958	1.0996	1.0963
S2	1.8215		2.0561	2.6448	2.4359	2.3679	2.4413
S3	3.0490	2.0561		1.3612	3.1643	4.0107	3.2740
H4	3.4744	2.6448	1.3612		3.8493	4.4284	3.2844
H5	1.0958	2.4359	3.1643	3.8493		1.7911	1.8013
H6	1.0996	2.3679	4.0107	4.4284	1.7911		1.7911
H7	1.0963	2.4413	3.2740	3.2844	1.8013	1.7911

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	S3	103.521	S2	C1	H5	110.763
S2	C1	H6	105.641	S2	C1	H7	111.137
S2	S3	H4	99.403	H5	C1	H6	109.344
H5	C1	H7	110.516	H6	C1	H7	109.306

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

using model chemistry: PBEPBEultrafine/cc-pV(T+d)Z

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	-0.260
2	S	-0.058
3	S	-0.114
4	H	0.094
5	H	0.121
6	H	0.105
7	H	0.111

	x	y	z	Total
	-1.023	1.164	0.765	1.728
CHELPG
AIM
ESP

	x	y	z
x	10.340	0.244	0.194
y	0.244	6.832	0.100
z	0.194	0.100	5.950

<r²>	102.768
(<r²>)^1/2	10.137

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

using model chemistry: PBEPBEultrafine/cc-pV(T+d)Z

States and conformations

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