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	hartrees
Energy at 0K	-836.943831
Energy at 298.15K
HF Energy	-836.943831
Nuclear repulsion energy	146.702116

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	3148	3148	5.92	59.13	0.75	0.86
2	A	3129	3129	5.97	85.68	0.74	0.85
3	A	3036	3036	17.94	206.38	0.03	0.06
4	A	2598	2598	4.65	171.18	0.21	0.35
5	A	1440	1440	8.57	4.67	0.71	0.83
6	A	1422	1422	8.15	5.82	0.75	0.86
7	A	1308	1308	3.28	0.56	0.25	0.40
8	A	955	955	5.80	1.84	0.09	0.16
9	A	951	951	1.95	0.26	0.30	0.46
10	A	861	861	3.36	10.68	0.41	0.58
11	A	677	677	1.64	14.99	0.23	0.38
12	A	488	488	0.79	15.19	0.14	0.25
13	A	308	308	12.20	0.95	0.75	0.85
14	A	234	234	0.26	5.69	0.49	0.66
15	A	163	163	0.37	0.01	0.73	0.84

Atom	x (Å)	y (Å)	z (Å)
C1	-1.667	0.698	-0.004
S2	-0.491	-0.713	0.013
S3	1.376	0.246	-0.088
H4	1.586	0.422	1.247
H5	-1.516	1.315	-0.896
H6	-2.668	0.247	-0.036
H7	-1.567	1.302	0.905

	C1	S2	S3	H4	H5	H6	H7
C1		1.8370	3.0781	3.4961	1.0952	1.0988	1.0956
S2	1.8370		2.1015	2.6687	2.4474	2.3799	2.4522
S3	3.0781	2.1015		1.3628	3.1875	4.0451	3.2815
H4	3.4961	2.6687	1.3628		3.8743	4.4469	3.2917
H5	1.0952	2.4474	3.1875	3.8743		1.7917	1.8017
H6	1.0988	2.3799	4.0451	4.4469	1.7917		1.7918
H7	1.0956	2.4522	3.2815	3.2917	1.8017	1.7918

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	S3	102.596	S2	C1	H5	110.599
S2	C1	H6	105.548	S2	C1	H7	110.940
S2	S3	H4	98.519	H5	C1	H6	109.491
H5	C1	H7	110.650	H6	C1	H7	109.479

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

using model chemistry: B3LYP/daug-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	1.005
2	S	0.026
3	S	-0.134
4	H	0.091
5	H	-0.349
6	H	-0.353
7	H	-0.286

	x	y	z	Total
	-1.071	1.185	0.761	1.769
CHELPG
AIM
ESP

	x	y	z
x	11.256	0.171	0.171
y	0.171	8.226	0.057
z	0.171	0.057	7.212

<r²>	105.094
(<r²>)^1/2	10.252

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

using model chemistry: B3LYP/daug-cc-pVDZ

States and conformations

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