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	hartrees
Energy at 0K	-27.692795
Energy at 298.15K
HF Energy	-27.692795
Nuclear repulsion energy	38.429572

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	3318	2998	18.68	63.47	0.75	0.86
2	A	3300	2981	16.12	92.05	0.75	0.86
3	A	3207	2897	40.02	140.18	0.02	0.04
4	A	2830	2557	10.72	167.33	0.33	0.49
5	A	1612	1456	8.45	10.87	0.74	0.85
6	A	1596	1442	7.94	14.21	0.75	0.86
7	A	1497	1353	11.82	0.44	0.64	0.78
8	A	1076	972	8.04	5.46	0.52	0.68
9	A	1067	964	0.98	4.48	0.75	0.86
10	A	980	885	8.69	17.17	0.67	0.81
11	A	768	693	2.05	23.45	0.37	0.54
12	A	564	509	1.01	32.21	0.25	0.40
13	A	322	291	22.10	5.57	0.75	0.86
14	A	258	233	0.11	4.03	0.59	0.75
15	A	189	171	0.60	0.05	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-1.651	0.690	-0.005
S2	-0.480	-0.709	0.014
S3	1.357	0.245	-0.087
H4	1.567	0.437	1.222
H5	-1.509	1.294	-0.891
H6	-2.644	0.251	-0.021
H7	-1.542	1.298	0.884

	C1	S2	S3	H4	H5	H6	H7
C1		1.8250	3.0418	3.4538	1.0820	1.0853	1.0826
S2	1.8250		2.0721	2.6388	2.4273	2.3683	2.4324
S3	3.0418	2.0721		1.3397	3.1553	4.0012	3.2337
H4	3.4538	2.6388	1.3397		3.8288	4.3950	3.2445
H5	1.0820	2.4273	3.1553	3.8288		1.7700	1.7752
H6	1.0853	2.3683	4.0012	4.3950	1.7700		1.7689
H7	1.0826	2.4324	3.2337	3.2445	1.7752	1.7689

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	S3	102.434	S2	C1	H5	110.611
S2	C1	H6	106.124	S2	C1	H7	110.961
S2	S3	H4	99.070	H5	C1	H6	109.507
H5	C1	H7	110.185	H6	C1	H7	109.360

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

using model chemistry: HF/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	-0.519
2	S	-0.030
3	S	-0.156
4	H	0.133
5	H	0.197
6	H	0.190
7	H	0.185

	x	y	z	Total
	-1.138	1.434	1.017	2.094
CHELPG
AIM
ESP

	x	y	z
x	8.968	0.331	0.197
y	0.331	5.977	0.103
z	0.197	0.103	5.241

<r²>	69.371
(<r²>)^1/2	8.329

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

using model chemistry: HF/CEP-121G*

States and conformations

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