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	hartrees
Energy at 0K	-832.604664
Energy at 298.15K
HF Energy	-832.604664
Nuclear repulsion energy	149.199822

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	3178	3050	3.76	53.68	0.75	0.86
2	A	3160	3033	3.41	81.11	0.75	0.86
3	A	3071	2947	11.26	125.37	0.03	0.05
4	A	2654	2547	15.83	151.25	0.31	0.47
5	A	1538	1476	14.39	17.95	0.73	0.84
6	A	1524	1463	16.46	25.37	0.75	0.86
7	A	1416	1360	0.14	7.40	0.42	0.59
8	A	1024	983	16.26	6.16	0.58	0.73
9	A	1017	976	7.55	6.64	0.75	0.86
10	A	924	887	9.32	35.26	0.66	0.79
11	A	705	677	1.86	11.57	0.31	0.48
12	A	514	493	0.69	13.28	0.28	0.44
13	A	346	332	22.09	12.77	0.75	0.86
14	A	247	237	0.13	5.56	0.62	0.76
15	A	169	162	0.81	0.05	0.74	0.85

Atom	x (Å)	y (Å)	z (Å)
C1	-1.642	0.684	-0.006
S2	-0.469	-0.708	0.017
S3	1.343	0.245	-0.088
H4	1.556	0.470	1.227
H5	-1.474	1.312	-0.885
H6	-2.645	0.244	-0.061
H7	-1.561	1.282	0.905

	C1	S2	S3	H4	H5	H6	H7
C1		1.8203	3.0177	3.4336	1.0929	1.0965	1.0933
S2	1.8203		2.0505	2.6374	2.4300	2.3761	2.4377
S3	3.0177	2.0505		1.3518	3.1161	3.9876	3.2395
H4	3.4336	2.6374	1.3518		3.7883	4.3993	3.2364
H5	1.0929	2.4300	3.1161	3.7883		1.7853	1.7928
H6	1.0965	2.3761	3.9876	4.3993	1.7853		1.7847
H7	1.0933	2.4377	3.2395	3.2364	1.7928	1.7847

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	S3	102.287	S2	C1	H5	110.559
S2	C1	H6	106.447	S2	C1	H7	111.113
S2	S3	H4	99.594	H5	C1	H6	109.262
H5	C1	H7	110.187	H6	C1	H7	109.180

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

using model chemistry: PBE1PBE/3-21G*

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	-0.819
2	S	0.065
3	S	-0.167
4	H	0.155
5	H	0.262
6	H	0.255
7	H	0.249

	x	y	z	Total
	-1.112	1.410	1.037	2.073
CHELPG
AIM
ESP

	x	y	z
x	8.273	0.525	0.240
y	0.525	5.112	0.155
z	0.240	0.155	4.574

<r²>	102.004
(<r²>)^1/2	10.100

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

using model chemistry: PBE1PBE/3-21G*

States and conformations

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