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	hartrees
Energy at 0K	-836.925402
Energy at 298.15K
HF Energy	-836.925402
Nuclear repulsion energy	149.758138

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	3167	3025	5.21	55.55	0.75	0.86
2	A	3152	3011	4.78	84.21	0.74	0.85
3	A	3060	2923	16.08	174.56	0.02	0.04
4	A	2684	2564	4.56	154.04	0.26	0.41
5	A	1483	1417	9.11	6.66	0.74	0.85
6	A	1464	1398	9.57	9.61	0.75	0.86
7	A	1358	1297	1.93	0.51	0.75	0.85
8	A	983	939	5.88	2.71	0.34	0.51
9	A	979	935	3.44	2.11	0.57	0.72
10	A	902	861	4.48	12.09	0.60	0.75
11	A	717	685	1.78	11.57	0.29	0.45
12	A	524	500	0.56	11.63	0.19	0.32
13	A	338	323	14.31	5.93	0.75	0.86
14	A	249	238	0.17	4.47	0.59	0.74
15	A	167	160	0.48	0.05	0.71	0.83

Atom	x (Å)	y (Å)	z (Å)
C1	-1.642	0.675	-0.006
S2	-0.469	-0.699	0.015
S3	1.344	0.243	-0.088
H4	1.550	0.451	1.223
H5	-1.503	1.288	-0.893
H6	-2.634	0.224	-0.032
H7	-1.548	1.283	0.891

	C1	S2	S3	H4	H5	H6	H7
C1		1.8066	3.0180	3.4275	1.0873	1.0905	1.0876
S2	1.8066		2.0456	2.6185	2.4169	2.3538	2.4206
S3	3.0180	2.0456		1.3433	3.1378	3.9784	3.2256
H4	3.4275	2.6185	1.3433		3.8080	4.3739	3.2251
H5	1.0873	2.4169	3.1378	3.8080		1.7760	1.7853
H6	1.0905	2.3538	3.9784	4.3739	1.7760		1.7757
H7	1.0876	2.4206	3.2256	3.2251	1.7853	1.7757

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	S3	102.978	S2	C1	H5	110.806
S2	C1	H6	106.016	S2	C1	H7	111.066
S2	S3	H4	99.086	H5	C1	H6	109.278
H5	C1	H7	110.336	H6	C1	H7	109.223

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

using model chemistry: wB97X-D/Def2TZVPP

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	-0.247
2	S	-0.062
3	S	-0.145
4	H	0.116
5	H	0.117
6	H	0.112
7	H	0.109

	x	y	z	Total
	-1.060	1.237	0.811	1.820
CHELPG
AIM
ESP

	x	y	z
x	9.787	0.276	0.145
y	0.276	6.633	0.095
z	0.145	0.095	5.844

<r²>	101.289
(<r²>)^1/2	10.064

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

using model chemistry: wB97X-D/Def2TZVPP

States and conformations

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