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	hartrees
Energy at 0K	-28.365074
Energy at 298.15K
HF Energy	-28.365074
Nuclear repulsion energy	38.172697

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	3156	3156	15.41	64.24	0.75	0.86
2	A	3138	3138	15.13	97.63	0.74	0.85
3	A	3051	3051	35.20	140.67	0.02	0.04
4	A	2640	2640	18.32	168.50	0.30	0.47
5	A	1495	1495	11.27	11.85	0.74	0.85
6	A	1479	1479	11.40	15.09	0.75	0.86
7	A	1380	1380	2.84	1.41	0.57	0.73
8	A	989	989	9.92	6.07	0.55	0.71
9	A	985	985	3.31	4.83	0.74	0.85
10	A	892	892	7.81	24.55	0.62	0.76
11	A	715	715	1.61	20.66	0.32	0.48
12	A	520	520	1.02	17.97	0.25	0.40
13	A	408	408	19.13	5.90	0.75	0.86
14	A	242	242	0.27	4.22	0.56	0.72
15	A	171	171	0.53	0.01	0.70	0.82

Atom	x (Å)	y (Å)	z (Å)
C1	-1.655	0.697	-0.006
S2	-0.483	-0.715	0.015
S3	1.363	0.246	-0.089
H4	1.566	0.452	1.242
H5	-1.500	1.314	-0.894
H6	-2.659	0.259	-0.038
H7	-1.555	1.304	0.898

	C1	S2	S3	H4	H5	H6	H7
C1		1.8343	3.0521	3.4621	1.0926	1.0958	1.0933
S2	1.8343		2.0841	2.6581	2.4447	2.3840	2.4502
S3	3.0521	2.0841		1.3615	3.1599	4.0220	3.2567
H4	3.4621	2.6581	1.3615		3.8343	4.4182	3.2529
H5	1.0926	2.4447	3.1599	3.8343		1.7855	1.7926
H6	1.0958	2.3840	4.0220	4.4182	1.7855		1.7850
H7	1.0933	2.4502	3.2567	3.2529	1.7926	1.7850

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	S3	102.135	S2	C1	H5	110.718
S2	C1	H6	106.148	S2	C1	H7	111.089
S2	S3	H4	98.800	H5	C1	H6	109.353
H5	C1	H7	110.177	H6	C1	H7	109.256

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

using model chemistry: wB97X-D/CEP-121G*

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	-0.603
2	S	-0.006
3	S	-0.151
4	H	0.134
5	H	0.216
6	H	0.206
7	H	0.203

	x	y	z	Total
	-1.064	1.357	0.975	1.981
CHELPG
AIM
ESP

	x	y	z
x	9.334	0.301	0.181
y	0.301	6.255	0.103
z	0.181	0.103	5.472

<r²>	69.611
(<r²>)^1/2	8.343

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

using model chemistry: wB97X-D/CEP-121G*

States and conformations

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