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	hartrees
Energy at 0K	-836.949343
Energy at 298.15K
HF Energy	-836.949343
Nuclear repulsion energy	148.464296

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	3173	3035	6.22	60.36	0.75	0.86
2	A	3158	3022	5.57	93.74	0.73	0.85
3	A	3066	2933	17.65	161.38	0.02	0.04
4	A	2663	2548	6.60	159.61	0.28	0.44
5	A	1475	1411	12.63	9.97	0.75	0.86
6	A	1459	1396	10.44	11.88	0.75	0.86
7	A	1365	1306	2.28	2.07	0.63	0.77
8	A	992	949	10.62	3.16	0.56	0.72
9	A	988	945	9.16	3.03	0.65	0.79
10	A	880	842	8.19	20.75	0.58	0.73
11	A	714	683	2.09	11.24	0.34	0.51
12	A	501	479	0.93	16.42	0.30	0.46
13	A	324	310	21.29	9.02	0.75	0.86
14	A	240	230	0.38	3.90	0.62	0.77
15	A	183	175	0.85	0.01	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-1.640	0.692	-0.005
S2	-0.486	-0.706	0.015
S3	1.358	0.241	-0.088
H4	1.567	0.436	1.232
H5	-1.484	1.312	-0.886
H6	-2.638	0.252	-0.048
H7	-1.552	1.292	0.900

	C1	S2	S3	H4	H5	H6	H7
C1		1.8129	3.0329	3.4465	1.0886	1.0917	1.0891
S2	1.8129		2.0760	2.6461	2.4245	2.3565	2.4313
S3	3.0329	2.0760		1.3502	3.1397	3.9964	3.2474
H4	3.4465	2.6461	1.3502		3.8152	4.3992	3.2508
H5	1.0886	2.4245	3.1397	3.8152		1.7774	1.7871
H6	1.0917	2.3565	3.9964	4.3992	1.7774		1.7776
H7	1.0891	2.4313	3.2474	3.2508	1.7871	1.7776

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	S3	102.288	S2	C1	H5	110.879
S2	C1	H6	105.753	S2	C1	H7	111.367
S2	S3	H4	98.923	H5	C1	H6	109.216
H5	C1	H7	110.298	H6	C1	H7	109.198

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

using model chemistry: mPW1PW91/6-311G**

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	-0.501
2	S	0.006
3	S	-0.107
4	H	0.099
5	H	0.176
6	H	0.163
7	H	0.164

	x	y	z	Total
	-1.088	1.396	1.020	2.043
CHELPG
AIM
ESP

	x	y	z
x	9.166	0.406	0.103
y	0.406	6.121	0.073
z	0.103	0.073	5.122

<r²>	103.015
(<r²>)^1/2	10.150

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

using model chemistry: mPW1PW91/6-311G**

States and conformations

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