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	hartrees
Energy at 0K	-832.744603
Energy at 298.15K
HF Energy	-832.744603
Nuclear repulsion energy	139.357492

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	3205	3092	3.97	46.38	0.75	0.86
2	A	3178	3066	3.17	78.34	0.75	0.86
3	A	3085	2977	7.50	129.88	0.05	0.09
4	A	2427	2342	28.29	157.42	0.34	0.50
5	A	1535	1481	14.21	16.63	0.68	0.81
6	A	1522	1468	14.36	24.69	0.75	0.86
7	A	1386	1338	4.28	2.75	0.37	0.54
8	A	997	962	10.38	6.94	0.63	0.77
9	A	988	953	5.38	9.65	0.75	0.86
10	A	796	768	2.30	31.84	0.71	0.83
11	A	625	603	2.13	18.26	0.36	0.53
12	A	421	406	0.70	27.34	0.28	0.44
13	A	245	236	27.84	27.81	0.75	0.86
14	A	202	195	0.60	8.65	0.63	0.77
15	A	140	135	1.14	0.39	0.74	0.85

Atom	x (Å)	y (Å)	z (Å)
C1	-1.682	0.799	-0.000
S2	-0.585	-0.759	0.008
S3	1.468	0.240	-0.087
H4	1.650	0.341	1.276
H5	-1.450	1.391	-0.884
H6	-2.708	0.424	-0.047
H7	-1.521	1.364	0.916

	C1	S2	S3	H4	H5	H6	H7
C1		1.9054	3.2005	3.5977	1.0884	1.0928	1.0888
S2	1.9054		2.2853	2.7957	2.4830	2.4304	2.4917
S3	3.2005	2.2853		1.3790	3.2363	4.1798	3.3476
H4	3.5977	2.7957	1.3790		3.9214	4.5549	3.3518
H5	1.0884	2.4830	3.2363	3.9214		1.7936	1.8016
H6	1.0928	2.4304	4.1798	4.5549	1.7936		1.7939
H7	1.0888	2.4917	3.3476	3.3518	1.8016	1.7939

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	S3	99.184	S2	C1	H5	108.996
S2	C1	H6	105.065	S2	C1	H7	109.614
S2	S3	H4	96.296	H5	C1	H6	110.632
H5	C1	H7	111.681	H6	C1	H7	110.628

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

using model chemistry: B3LYP/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	-0.785
2	S	0.087
3	S	-0.124
4	H	0.097
5	H	0.250
6	H	0.240
7	H	0.237

	x	y	z	Total
	-1.298	1.500	1.240	2.339
CHELPG
AIM
ESP

	x	y	z
x	9.619	0.834	0.252
y	0.834	5.237	0.081
z	0.252	0.081	4.429

<r²>	113.958
(<r²>)^1/2	10.675

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

using model chemistry: B3LYP/3-21G

States and conformations

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