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	hartrees
Energy at 0K	-835.298835
Energy at 298.15K
HF Energy	-835.298835
Nuclear repulsion energy	149.902696

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	3278	2978	8.67	53.87	0.75	0.86
2	A	3259	2961	8.72	72.87	0.75	0.86
3	A	3179	2889	24.63	157.10	0.03	0.05
4	A	2829	2570	2.15	132.50	0.26	0.41
5	A	1601	1454	8.03	3.95	0.69	0.82
6	A	1581	1437	8.69	5.31	0.75	0.86
7	A	1478	1343	5.69	1.57	0.10	0.19
8	A	1065	967	6.54	1.72	0.10	0.19
9	A	1058	961	0.99	0.19	0.60	0.75
10	A	973	884	5.83	5.80	0.51	0.68
11	A	761	691	1.22	17.87	0.28	0.43
12	A	555	504	0.62	20.49	0.15	0.26
13	A	335	304	15.69	0.59	0.75	0.86
14	A	262	238	0.12	4.30	0.52	0.68
15	A	188	170	0.33	0.02	0.67	0.80

Atom	x (Å)	y (Å)	z (Å)
C1	-1.645	0.674	-0.006
S2	-0.470	-0.697	0.015
S3	1.345	0.242	-0.087
H4	1.556	0.449	1.209
H5	-1.512	1.277	-0.891
H6	-2.629	0.224	-0.021
H7	-1.545	1.283	0.880

	C1	S2	S3	H4	H5	H6	H7
C1		1.8058	3.0221	3.4308	1.0788	1.0824	1.0792
S2	1.8058		2.0464	2.6157	2.4087	2.3473	2.4129
S3	3.0221	2.0464		1.3287	3.1431	3.9746	3.2198
H4	3.4308	2.6157	1.3287		3.8086	4.3676	3.2275
H5	1.0788	2.4087	3.1431	3.8086		1.7642	1.7708
H6	1.0824	2.3473	3.9746	4.3676	1.7642		1.7632
H7	1.0792	2.4129	3.2198	3.2275	1.7708	1.7632

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	S3	103.174	S2	C1	H5	110.702
S2	C1	H6	106.001	S2	C1	H7	110.997
S2	S3	H4	99.406	H5	C1	H6	109.439
H5	C1	H7	110.284	H6	C1	H7	109.313

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

using model chemistry: HF/6-311+G(3df,2p)

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	-0.306
2	S	-0.083
3	S	-0.193
4	H	0.136
5	H	0.155
6	H	0.146
7	H	0.146

	x	y	z	Total
	-1.131	1.301	0.838	1.916
CHELPG
AIM
ESP

	x	y	z
x	10.017	0.215	0.123
y	0.215	7.337	0.036
z	0.123	0.036	6.446

<r²>	101.701
(<r²>)^1/2	10.085

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

using model chemistry: HF/6-311+G(3df,2p)

States and conformations

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