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	hartrees
Energy at 0K	-836.589365
Energy at 298.15K
HF Energy	-836.589365
Nuclear repulsion energy	148.576082

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	3169	3040	5.61	60.97	0.75	0.86
2	A	3155	3027	5.15	94.86	0.73	0.85
3	A	3061	2937	16.58	163.21	0.02	0.04
4	A	2660	2552	6.15	160.73	0.28	0.44
5	A	1468	1409	12.94	10.09	0.75	0.86
6	A	1453	1394	10.81	11.91	0.75	0.86
7	A	1359	1304	1.79	2.23	0.62	0.77
8	A	989	949	10.82	3.12	0.55	0.71
9	A	985	945	9.04	2.94	0.65	0.79
10	A	878	842	8.28	21.05	0.58	0.73
11	A	718	689	2.18	10.80	0.34	0.51
12	A	504	483	0.93	16.04	0.30	0.46
13	A	325	312	21.63	9.03	0.75	0.86
14	A	241	231	0.37	3.89	0.62	0.77
15	A	184	176	0.85	0.01	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-1.637	0.692	-0.005
S2	-0.486	-0.706	0.015
S3	1.356	0.241	-0.088
H4	1.565	0.439	1.233
H5	-1.480	1.312	-0.887
H6	-2.637	0.252	-0.049
H7	-1.549	1.292	0.901

	C1	S2	S3	H4	H5	H6	H7
C1		1.8112	3.0285	3.4422	1.0900	1.0931	1.0905
S2	1.8112		2.0738	2.6456	2.4240	2.3564	2.4310
S3	3.0285	2.0738		1.3517	3.1351	3.9939	3.2440
H4	3.4422	2.6456	1.3517		3.8110	4.3971	3.2455
H5	1.0900	2.4240	3.1351	3.8110		1.7796	1.7893
H6	1.0931	2.3564	3.9939	4.3971	1.7796		1.7798
H7	1.0905	2.4310	3.2440	3.2455	1.7893	1.7798

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	S3	102.226	S2	C1	H5	110.879
S2	C1	H6	105.784	S2	C1	H7	111.376
S2	S3	H4	98.945	H5	C1	H6	109.205
H5	C1	H7	110.285	H6	C1	H7	109.184

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

using model chemistry: PBE1PBE/6-311G**

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	-0.507
2	S	0.007
3	S	-0.108
4	H	0.101
5	H	0.177
6	H	0.165
7	H	0.165

	x	y	z	Total
	-1.091	1.408	1.028	2.056
CHELPG
AIM
ESP

	x	y	z
x	9.186	0.407	0.100
y	0.407	6.151	0.073
z	0.100	0.073	5.149

<r²>	102.913
(<r²>)^1/2	10.145

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

using model chemistry: PBE1PBE/6-311G**

States and conformations

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