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	hartrees
Energy at 0K	-836.828705
Energy at 298.15K
HF Energy	-836.828705
Nuclear repulsion energy	147.768594

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	3164	3052	4.75	57.13	0.75	0.86
2	A	3146	3034	5.00	82.62	0.74	0.85
3	A	3045	2937	16.21	200.51	0.03	0.06
4	A	2620	2527	4.46	166.98	0.22	0.36
5	A	1436	1385	8.94	4.42	0.72	0.83
6	A	1416	1366	9.06	5.46	0.75	0.86
7	A	1305	1259	2.48	0.51	0.58	0.73
8	A	955	921	5.94	1.86	0.08	0.15
9	A	950	916	2.51	0.40	0.28	0.44
10	A	866	835	3.33	11.26	0.42	0.59
11	A	699	674	2.03	12.90	0.23	0.37
12	A	508	490	0.71	13.02	0.14	0.25
13	A	319	308	13.36	1.03	0.75	0.85
14	A	237	229	0.26	5.33	0.51	0.67
15	A	165	159	0.45	0.01	0.74	0.85

Atom	x (Å)	y (Å)	z (Å)
C1	-1.655	0.691	-0.004
S2	-0.484	-0.707	0.014
S3	1.364	0.244	-0.088
H4	1.574	0.423	1.246
H5	-1.508	1.307	-0.898
H6	-2.657	0.237	-0.035
H7	-1.559	1.297	0.904

	C1	S2	S3	H4	H5	H6	H7
C1		1.8239	3.0535	3.4726	1.0958	1.0995	1.0962
S2	1.8239		2.0815	2.6515	2.4368	2.3695	2.4423
S3	3.0535	2.0815		1.3622	3.1680	4.0211	3.2617
H4	3.4726	2.6515	1.3622		3.8567	4.4236	3.2700
H5	1.0958	2.4368	3.1680	3.8567		1.7909	1.8031
H6	1.0995	2.3695	4.0211	4.4236	1.7909		1.7913
H7	1.0962	2.4423	3.2617	3.2700	1.8031	1.7913

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	S3	102.664	S2	C1	H5	110.671
S2	C1	H6	105.610	S2	C1	H7	111.057
S2	S3	H4	98.540	H5	C1	H6	109.331
H5	C1	H7	110.690	H6	C1	H7	109.339

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

using model chemistry: B3PW91/aug-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	0.305
2	S	0.025
3	S	-0.167
4	H	0.168
5	H	-0.101
6	H	-0.119
7	H	-0.111

	x	y	z	Total
	-1.094	1.228	0.795	1.827
CHELPG
AIM
ESP

	x	y	z
x	10.864	0.164	0.165
y	0.164	7.884	0.061
z	0.165	0.061	6.904

<r²>	103.580
(<r²>)^1/2	10.177

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

using model chemistry: B3PW91/aug-cc-pVDZ

States and conformations

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