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	hartrees
Energy at 0K	-832.866823
Energy at 298.15K
HF Energy	-832.866823
Nuclear repulsion energy	149.159362

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	3184	3016	2.77	49.02	0.75	0.86
2	A	3165	2997	2.44	73.45	0.75	0.86
3	A	3083	2920	9.03	117.23	0.03	0.06
4	A	2681	2540	8.43	136.68	0.32	0.48
5	A	1546	1465	12.96	17.32	0.72	0.84
6	A	1533	1452	15.42	24.48	0.75	0.86
7	A	1424	1349	0.17	5.35	0.45	0.62
8	A	1029	974	14.62	6.42	0.57	0.73
9	A	1019	965	5.82	6.69	0.75	0.86
10	A	956	906	8.56	28.98	0.68	0.81
11	A	712	674	1.43	14.16	0.33	0.50
12	A	516	488	0.70	18.02	0.27	0.43
13	A	329	311	21.02	11.49	0.75	0.86
14	A	247	234	0.18	5.88	0.64	0.78
15	A	177	167	0.66	0.04	0.74	0.85

Atom	x (Å)	y (Å)	z (Å)
C1	-1.632	0.694	-0.009
S2	-0.473	-0.715	0.017
S3	1.341	0.244	-0.088
H4	1.525	0.491	1.222
H5	-1.463	1.307	-0.895
H6	-2.640	0.270	-0.045
H7	-1.527	1.299	0.893

	C1	S2	S3	H4	H5	H6	H7
C1		1.8244	3.0080	3.3942	1.0910	1.0942	1.0913
S2	1.8244		2.0549	2.6262	2.4295	2.3811	2.4358
S3	3.0080	2.0549		1.3456	3.1062	3.9815	3.2093
H4	3.3942	2.6262	1.3456		3.7522	4.3588	3.1736
H5	1.0910	2.4295	3.1062	3.7522		1.7840	1.7897
H6	1.0942	2.3811	3.9815	4.3588	1.7840		1.7829
H7	1.0913	2.4358	3.2093	3.1736	1.7897	1.7829

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	S3	101.516	S2	C1	H5	110.342
S2	C1	H6	106.653	S2	C1	H7	110.795
S2	S3	H4	98.988	H5	C1	H6	109.459
H5	C1	H7	110.188	H6	C1	H7	109.329

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

using model chemistry: M06-2X/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	-0.749
2	S	0.053
3	S	-0.157
4	H	0.146
5	H	0.242
6	H	0.236
7	H	0.229

	x	y	z	Total
	-1.082	1.398	1.006	2.034
CHELPG
AIM
ESP

	x	y	z
x	8.277	0.520	0.219
y	0.520	5.133	0.163
z	0.219	0.163	4.535

<r²>	101.870
(<r²>)^1/2	10.093

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

using model chemistry: M06-2X/3-21G*

States and conformations

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