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	hartrees
Energy at 0K	-28.285119
Energy at 298.15K
HF Energy	-28.285119
Nuclear repulsion energy	36.517457

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	3193	3092	25.89	56.05	0.75	0.86
2	A	3173	3073	15.36	103.48	0.74	0.85
3	A	3060	2963	29.72	184.04	0.02	0.04
4	A	2446	2369	63.32	218.80	0.33	0.50
5	A	1480	1433	14.08	14.29	0.66	0.79
6	A	1461	1414	15.42	21.46	0.75	0.86
7	A	1363	1320	4.26	1.06	0.74	0.85
8	A	980	949	14.94	10.60	0.64	0.78
9	A	978	947	9.44	15.38	0.75	0.86
10	A	789	764	4.66	32.28	0.73	0.84
11	A	639	619	1.39	28.50	0.34	0.51
12	A	435	422	1.01	35.10	0.28	0.44
13	A	237	230	29.89	34.21	0.75	0.86
14	A	206	199	0.80	8.95	0.66	0.79
15	A	148	143	1.32	0.59	0.74	0.85

Atom	x (Å)	y (Å)	z (Å)
C1	-1.721	0.767	0.001
S2	-0.561	-0.750	0.009
S3	1.467	0.247	-0.089
H4	1.686	0.355	1.285
H5	-1.519	1.384	-0.886
H6	-2.739	0.347	-0.051
H7	-1.597	1.351	0.924

	C1	S2	S3	H4	H5	H6	H7
C1		1.9093	3.2319	3.6649	1.0984	1.1023	1.0991
S2	1.9093		2.2624	2.8111	2.5035	2.4392	2.5137
S3	3.2319	2.2624		1.3960	3.2928	4.2078	3.4104
H4	3.6649	2.8111	1.3960		4.0054	4.6230	3.4496
H5	1.0984	2.5035	3.2928	4.0054		1.8053	1.8112
H6	1.1023	2.4392	4.2078	4.6230	1.8053		1.8063
H7	1.0991	2.5137	3.4104	3.4496	1.8112	1.8063

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	S3	101.219	S2	C1	H5	109.723
S2	C1	H6	104.993	S2	C1	H7	110.434
S2	S3	H4	97.595	H5	C1	H6	110.235
H5	C1	H7	111.017	H6	C1	H7	110.275

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

using model chemistry: B3LYP/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	-0.580
2	S	0.004
3	S	-0.089
4	H	0.059
5	H	0.212
6	H	0.196
7	H	0.199

	x	y	z	Total
	-1.390	1.610	1.353	2.521
CHELPG
AIM
ESP

	x	y	z
x	10.112	0.819	0.209
y	0.819	5.464	0.052
z	0.209	0.052	4.005

<r²>	75.345
(<r²>)^1/2	8.680

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

using model chemistry: B3LYP/CEP-31G

States and conformations

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