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	hartrees
Energy at 0K	-836.881621
Energy at 298.15K
HF Energy	-836.881621
Nuclear repulsion energy	147.959742

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	3181	3030	4.45	62.16	0.75	0.86
2	A	3165	3015	3.79	94.92	0.74	0.85
3	A	3057	2912	17.72	157.15	0.02	0.03
4	A	2653	2528	6.90	171.78	0.28	0.43
5	A	1458	1389	9.80	11.68	0.74	0.85
6	A	1439	1371	9.91	14.82	0.75	0.86
7	A	1333	1270	3.53	1.23	0.46	0.63
8	A	971	925	7.49	3.95	0.48	0.65
9	A	967	921	3.84	3.76	0.70	0.82
10	A	882	840	3.23	21.99	0.67	0.80
11	A	714	680	2.26	13.00	0.29	0.45
12	A	514	489	0.83	15.11	0.26	0.41
13	A	306	291	18.75	12.99	0.75	0.86
14	A	245	234	0.28	5.74	0.63	0.77
15	A	170	162	0.62	0.02	0.73	0.85

Atom	x (Å)	y (Å)	z (Å)
C1	-1.646	0.694	-0.006
S2	-0.486	-0.709	0.015
S3	1.362	0.243	-0.088
H4	1.560	0.438	1.241
H5	-1.500	1.308	-0.904
H6	-2.652	0.248	-0.028
H7	-1.541	1.307	0.900

	C1	S2	S3	H4	H5	H6	H7
C1		1.8199	3.0421	3.4492	1.0979	1.1006	1.0984
S2	1.8199		2.0808	2.6469	2.4368	2.3678	2.4412
S3	3.0421	2.0808		1.3582	3.1604	4.0138	3.2456
H4	3.4492	2.6469	1.3582		3.8369	4.4029	3.2386
H5	1.0979	2.4368	3.1604	3.8369		1.7940	1.8040
H6	1.1006	2.3678	4.0138	4.4029	1.7940		1.7933
H7	1.0984	2.4412	3.2456	3.2386	1.8040	1.7933

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	S3	102.294	S2	C1	H5	110.822
S2	C1	H6	105.685	S2	C1	H7	111.126
S2	S3	H4	98.462	H5	C1	H6	109.372
H5	C1	H7	110.439	H6	C1	H7	109.269

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

using model chemistry: wB97X-D/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	-0.171
2	S	-0.073
3	S	-0.115
4	H	0.107
5	H	0.088
6	H	0.084
7	H	0.080

	x	y	z	Total
	-1.027	1.285	0.947	1.898
CHELPG
AIM
ESP

	x	y	z
x	8.846	0.346	0.241
y	0.346	5.554	0.130
z	0.241	0.130	4.897

<r²>	103.015
(<r²>)^1/2	10.150

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

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

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