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	hartrees
Energy at 0K	-832.300617
Energy at 298.15K
HF Energy	-832.300617
Nuclear repulsion energy	139.276374

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	3135	3106	3.78	46.52	0.75	0.86
2	A	3107	3079	3.48	82.31	0.75	0.86
3	A	3009	2981	6.11	143.27	0.05	0.09
4	A	2357	2335	29.84	153.62	0.33	0.49
5	A	1486	1473	16.21	17.62	0.68	0.81
6	A	1472	1459	15.89	25.24	0.75	0.86
7	A	1341	1329	1.43	5.56	0.37	0.54
8	A	967	959	11.77	7.25	0.62	0.77
9	A	960	951	6.72	9.83	0.75	0.86
10	A	772	765	2.04	37.23	0.68	0.81
11	A	622	616	1.84	12.88	0.34	0.51
12	A	416	413	0.74	19.66	0.29	0.45
13	A	244	241	28.34	27.19	0.75	0.86
14	A	197	196	0.62	8.80	0.62	0.77
15	A	138	137	1.39	0.48	0.74	0.85

Atom	x (Å)	y (Å)	z (Å)
C1	-1.676	0.801	-0.001
S2	-0.586	-0.760	0.009
S3	1.466	0.238	-0.088
H4	1.643	0.353	1.288
H5	-1.435	1.400	-0.889
H6	-2.711	0.426	-0.057
H7	-1.521	1.369	0.926

	C1	S2	S3	H4	H5	H6	H7
C1		1.9040	3.1930	3.5885	1.0979	1.1026	1.0983
S2	1.9040		2.2843	2.8008	2.4891	2.4349	2.4996
S3	3.1930	2.2843		1.3921	3.2263	4.1816	3.3512
H4	3.5885	2.8008	1.3921		3.9131	4.5579	3.3429
H5	1.0979	2.4891	3.2263	3.9131		1.8079	1.8177
H6	1.1026	2.4349	4.1816	4.5579	1.8079		1.8086
H7	1.0983	2.4996	3.3512	3.3429	1.8177	1.8086

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	S3	98.940	S2	C1	H5	109.061
S2	C1	H6	105.015	S2	C1	H7	109.797
S2	S3	H4	96.215	H5	C1	H6	110.492
H5	C1	H7	111.724	H6	C1	H7	110.527

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

using model chemistry: PBEPBE/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	-0.832
2	S	0.087
3	S	-0.137
4	H	0.113
5	H	0.264
6	H	0.254
7	H	0.250

	x	y	z	Total
	-1.268	1.517	1.262	2.345
CHELPG
AIM
ESP

	x	y	z
x	9.531	0.783	0.238
y	0.783	5.269	0.092
z	0.238	0.092	4.508

<r²>	113.821
(<r²>)^1/2	10.669

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

using model chemistry: PBEPBE/3-21G

States and conformations

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