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	hartrees
Energy at 0K	-836.525079
Energy at 298.15K
HF Energy	-836.525079
Nuclear repulsion energy	148.772176

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	3196	3046	4.59	60.23	0.75	0.86
2	A	3180	3031	4.44	90.28	0.74	0.85
3	A	3085	2940	14.58	136.79	0.02	0.04
4	A	2671	2545	22.45	169.15	0.32	0.48
5	A	1504	1433	11.72	14.82	0.74	0.85
6	A	1485	1416	11.12	21.12	0.75	0.86
7	A	1386	1321	1.65	6.74	0.42	0.59
8	A	1003	956	11.71	6.16	0.56	0.72
9	A	998	951	6.58	6.21	0.73	0.84
10	A	910	867	10.71	33.30	0.64	0.78
11	A	724	690	1.87	10.58	0.33	0.50
12	A	522	498	0.72	15.44	0.27	0.43
13	A	333	318	22.48	8.97	0.75	0.86
14	A	241	230	0.24	5.08	0.59	0.74
15	A	175	167	0.76	0.03	0.75	0.85

Atom	x (Å)	y (Å)	z (Å)
C1	-1.647	0.683	-0.006
S2	-0.477	-0.704	0.016
S3	1.353	0.243	-0.088
H4	1.573	0.456	1.228
H5	-1.496	1.307	-0.889
H6	-2.645	0.235	-0.049
H7	-1.567	1.288	0.901

	C1	S2	S3	H4	H5	H6	H7
C1		1.8147	3.0328	3.4560	1.0922	1.0951	1.0927
S2	1.8147		2.0627	2.6493	2.4297	2.3636	2.4368
S3	3.0328	2.0627		1.3521	3.1449	3.9980	3.2548
H4	3.4560	2.6493	1.3521		3.8249	4.4131	3.2648
H5	1.0922	2.4297	3.1449	3.8249		1.7822	1.7914
H6	1.0951	2.3636	3.9980	4.4131	1.7822		1.7815
H7	1.0927	2.4368	3.2548	3.2648	1.7914	1.7815

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	S3	102.733	S2	C1	H5	110.954
S2	C1	H6	105.978	S2	C1	H7	111.460
S2	S3	H4	99.661	H5	C1	H6	109.138
H5	C1	H7	110.154	H6	C1	H7	109.034

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

using model chemistry: PBE1PBE/6-31G**

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	-0.676
2	S	0.036
3	S	-0.146
4	H	0.129
5	H	0.225
6	H	0.218
7	H	0.213

	x	y	z	Total
	-1.123	1.418	1.039	2.086
CHELPG
AIM
ESP

	x	y	z
x	8.661	0.483	0.209
y	0.483	5.495	0.120
z	0.209	0.120	4.887

<r²>	102.517
(<r²>)^1/2	10.125

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

using model chemistry: PBE1PBE/6-31G**

States and conformations

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