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	hartrees
Energy at 0K	-836.550157
Energy at 298.15K
HF Energy	-836.550157
Nuclear repulsion energy	147.994582

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	3074	3040	4.39	62.46	0.75	0.86
2	A	3058	3024	4.85	88.78	0.74	0.85
3	A	2972	2938	15.39	228.12	0.03	0.06
4	A	2533	2505	7.35	192.24	0.22	0.36
5	A	1422	1406	9.12	4.56	0.72	0.84
6	A	1400	1384	8.82	5.62	0.75	0.86
7	A	1283	1268	1.65	0.70	0.60	0.75
8	A	936	926	4.14	1.26	0.09	0.16
9	A	932	921	3.72	0.93	0.10	0.18
10	A	844	835	4.98	14.65	0.39	0.57
11	A	670	662	2.70	11.48	0.21	0.35
12	A	493	488	0.74	9.51	0.12	0.21
13	A	327	324	11.29	0.93	0.75	0.86
14	A	230	228	0.22	6.06	0.49	0.66
15	A	159	157	0.40	0.01	0.73	0.85

Atom	x (Å)	y (Å)	z (Å)
C1	-1.665	0.682	-0.005
S2	-0.476	-0.704	0.015
S3	1.362	0.245	-0.089
H4	1.578	0.443	1.243
H5	-1.517	1.306	-0.893
H6	-2.660	0.216	-0.047
H7	-1.583	1.284	0.907

	C1	S2	S3	H4	H5	H6	H7
C1		1.8266	3.0593	3.4832	1.0955	1.0993	1.0959
S2	1.8266		2.0709	2.6538	2.4388	2.3709	2.4441
S3	3.0593	2.0709		1.3636	3.1712	4.0219	3.2773
H4	3.4832	2.6538	1.3636		3.8582	4.4358	3.2880
H5	1.0955	2.4388	3.1712	3.8582		1.7916	1.8020
H6	1.0993	2.3709	4.0219	4.4358	1.7916		1.7919
H7	1.0959	2.4441	3.2773	3.2880	1.8020	1.7919

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	S3	103.250	S2	C1	H5	110.644
S2	C1	H6	105.542	S2	C1	H7	111.017
S2	S3	H4	99.114	H5	C1	H6	109.436
H5	C1	H7	110.637	H6	C1	H7	109.428

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

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

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	-0.536
2	S	-0.032
3	S	-0.173
4	H	0.107
5	H	0.229
6	H	0.195
7	H	0.210

	x	y	z	Total
	-1.067	1.149	0.730	1.730
CHELPG
AIM
ESP

	x	y	z
x	11.426	0.148	0.193
y	0.148	8.304	0.066
z	0.193	0.066	7.273

<r²>	103.630
(<r²>)^1/2	10.180

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

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

States and conformations

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