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	hartrees
Energy at 0K	-836.806155
Energy at 298.15K
HF Energy	-836.806155
Nuclear repulsion energy	149.538825

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	3191	3039	3.21	53.57	0.75	0.86
2	A	3174	3022	2.89	83.89	0.74	0.85
3	A	3076	2930	11.58	130.31	0.03	0.05
4	A	2673	2546	3.12	139.54	0.30	0.46
5	A	1480	1410	7.56	11.32	0.73	0.85
6	A	1461	1392	7.60	15.90	0.75	0.86
7	A	1345	1281	4.57	2.65	0.53	0.69
8	A	978	932	7.44	3.93	0.44	0.61
9	A	973	927	3.72	3.49	0.67	0.80
10	A	906	863	6.02	16.94	0.62	0.76
11	A	726	692	1.66	11.94	0.28	0.44
12	A	535	509	0.56	14.94	0.20	0.33
13	A	256	244	8.17	2.53	0.59	0.74
14	A	230	219	7.05	6.03	0.67	0.80
15	A	176	167	0.76	0.09	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-1.630	0.689	-0.007
S2	-0.475	-0.707	0.016
S3	1.342	0.242	-0.087
H4	1.529	0.463	1.226
H5	-1.472	1.297	-0.897
H6	-2.631	0.252	-0.035
H7	-1.522	1.293	0.893

	C1	S2	S3	H4	H5	H6	H7
C1		1.8120	3.0066	3.3991	1.0893	1.0924	1.0896
S2	1.8120		2.0523	2.6169	2.4176	2.3607	2.4223
S3	3.0066	2.0523		1.3447	3.1123	3.9735	3.2047
H4	3.3991	2.6169	1.3447		3.7696	4.3524	3.1802
H5	1.0893	2.4176	3.1123	3.7696		1.7829	1.7901
H6	1.0924	2.3607	3.9735	4.3524	1.7829		1.7816
H7	1.0896	2.4223	3.2047	3.1802	1.7901	1.7816

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	S3	101.983	S2	C1	H5	110.381
S2	C1	H6	106.075	S2	C1	H7	110.716
S2	S3	H4	98.626	H5	C1	H6	109.616
H5	C1	H7	110.481	H6	C1	H7	109.471

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

using model chemistry: M06-2X/6-31G(2df,p)

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	-0.428
2	S	-0.045
3	S	-0.203
4	H	0.177
5	H	0.171
6	H	0.167
7	H	0.161

	x	y	z	Total
	-1.078	1.279	0.848	1.875
CHELPG
AIM
ESP

	x	y	z
x	9.288	0.354	0.171
y	0.354	6.250	0.090
z	0.171	0.090	5.551

<r²>	101.200
(<r²>)^1/2	10.060

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

using model chemistry: M06-2X/6-31G(2df,p)

States and conformations

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