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	hartrees
Energy at 0K	-27.595149
Energy at 298.15K
HF Energy	-27.595149
Nuclear repulsion energy	37.173693

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	3383	3049	30.14	62.99	0.75	0.86
2	A	3367	3035	16.35	103.45	0.74	0.85
3	A	3247	2927	50.95	181.12	0.02	0.03
4	A	2691	2426	44.00	265.96	0.34	0.50
5	A	1608	1450	11.64	14.90	0.66	0.79
6	A	1593	1436	12.67	23.84	0.75	0.86
7	A	1500	1352	16.24	0.47	0.18	0.30
8	A	1087	980	13.48	9.77	0.61	0.76
9	A	1082	976	4.58	14.61	0.75	0.86
10	A	896	807	11.35	27.04	0.74	0.85
11	A	710	640	5.98	48.17	0.39	0.56
12	A	492	444	1.83	87.10	0.27	0.43
13	A	241	217	37.85	34.05	0.74	0.85
14	A	231	208	1.52	8.08	0.68	0.81
15	A	162	146	1.51	0.64	0.74	0.85

Atom	x (Å)	y (Å)	z (Å)
C1	-1.702	0.744	0.003
S2	-0.540	-0.735	0.008
S3	1.435	0.248	-0.087
H4	1.687	0.337	1.249
H5	-1.519	1.349	-0.877
H6	-2.703	0.324	-0.030
H7	-1.570	1.329	0.905

	C1	S2	S3	H4	H5	H6	H7
C1		1.8808	3.1768	3.6334	1.0831	1.0859	1.0837
S2	1.8808		2.2076	2.7653	2.4667	2.4085	2.4749
S3	3.1768	2.2076		1.3631	3.2497	4.1385	3.3437
H4	3.6334	2.7653	1.3631		3.9776	4.5721	3.4214
H5	1.0831	2.4667	3.2497	3.9776		1.7801	1.7829
H6	1.0859	2.4085	4.1385	4.5721	1.7801		1.7802
H7	1.0837	2.4749	3.3437	3.4214	1.7829	1.7802

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	S3	101.681	S2	C1	H5	109.714
S2	C1	H6	105.392	S2	C1	H7	110.289
S2	S3	H4	98.749	H5	C1	H6	110.308
H5	C1	H7	110.740	H6	C1	H7	110.268

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

using model chemistry: HF/CEP-31G

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	-0.480
2	S	0.015
3	S	-0.079
4	H	0.036
5	H	0.178
6	H	0.167
7	H	0.163

	x	y	z	Total
	-1.568	1.747	1.475	2.772
CHELPG
AIM
ESP

	x	y	z
x	10.200	0.977	0.294
y	0.977	5.277	0.052
z	0.294	0.052	3.814

<r²>	73.843
(<r²>)^1/2	8.593

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

using model chemistry: HF/CEP-31G

States and conformations

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