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	hartrees
Energy at 0K	-836.506979
Energy at 298.15K
HF Energy	-836.506979
Nuclear repulsion energy	146.803219

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	3090	3072	4.68	63.01	0.75	0.86
2	A	3072	3053	5.19	92.07	0.74	0.85
3	A	2972	2954	15.60	228.05	0.03	0.06
4	A	2522	2507	7.47	192.55	0.22	0.36
5	A	1387	1378	9.06	4.90	0.72	0.84
6	A	1367	1358	8.66	5.77	0.75	0.86
7	A	1253	1245	2.13	0.95	0.74	0.85
8	A	919	914	4.69	1.70	0.08	0.15
9	A	915	910	3.29	0.85	0.14	0.24
10	A	830	825	3.77	15.35	0.40	0.58
11	A	668	664	2.81	11.88	0.21	0.35
12	A	487	484	0.83	10.35	0.14	0.24
13	A	317	315	12.02	1.04	0.75	0.86
14	A	229	227	0.28	5.99	0.50	0.67
15	A	159	158	0.46	0.01	0.72	0.84

Atom	x (Å)	y (Å)	z (Å)
C1	-1.667	0.695	-0.004
S2	-0.487	-0.712	0.014
S3	1.373	0.246	-0.089
H4	1.584	0.430	1.257
H5	-1.515	1.318	-0.902
H6	-2.673	0.235	-0.042
H7	-1.575	1.301	0.914

	C1	S2	S3	H4	H5	H6	H7
C1		1.8357	3.0740	3.4962	1.1031	1.1070	1.1036
S2	1.8357		2.0947	2.6710	2.4530	2.3826	2.4581
S3	3.0740	2.0947		1.3746	3.1867	4.0464	3.2880
H4	3.4962	2.6710	1.3746		3.8796	4.4544	3.2943
H5	1.1031	2.4530	3.1867	3.8796		1.8034	1.8162
H6	1.1070	2.3826	4.0464	4.4544	1.8034		1.8040
H7	1.1036	2.4581	3.2880	3.2943	1.8162	1.8040

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	S3	102.713	S2	C1	H5	110.684
S2	C1	H6	105.434	S2	C1	H7	111.039
S2	S3	H4	98.561	H5	C1	H6	109.366
H5	C1	H7	110.779	H6	C1	H7	109.387

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

using model chemistry: PBEPBEultrafine/aug-cc-pVDZ

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	0.433
2	S	0.024
3	S	-0.165
4	H	0.165
5	H	-0.143
6	H	-0.162
7	H	-0.152

	x	y	z	Total
	-1.070	1.183	0.759	1.767
CHELPG
AIM
ESP

	x	y	z
x	11.387	0.130	0.189
y	0.130	8.221	0.073
z	0.189	0.073	7.180

<r²>	104.870
(<r²>)^1/2	10.241

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

using model chemistry: PBEPBEultrafine/aug-cc-pVDZ

States and conformations

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