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	hartrees
Energy at 0K	-836.643489
Energy at 298.15K
HF Energy	-836.466927
Nuclear repulsion energy	141.468129

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	216	207	4.77	8.95	0.65	0.79
2	A	294	282	9.68	6.43	0.56	0.71
3	A	637	612	2.77	13.48	0.12	0.21
4	A	907	871	3.77	5.69	0.26	0.42
5	A	1211	1162	0.54	7.28	0.65	0.79
6	A	1465	1406	0.99	10.57	0.72	0.84
7	A	2713	2603	0.16	131.50	0.09	0.17
8	A	3099	2973	7.53	106.24	0.07	0.13
9	B	245	235	36.30	1.44	0.75	0.86
10	B	716	687	1.54	0.46	0.75	0.86
11	B	756	726	25.85	6.96	0.75	0.86
12	B	1011	970	16.19	2.50	0.75	0.86
13	B	1266	1214	25.44	0.29	0.75	0.86
14	B	2713	2603	0.66	71.07	0.75	0.86
15	B	3156	3028	1.41	59.98	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.779
S2	0.000	1.548	-0.179
S3	0.000	-1.548	-0.179
H4	0.878	-0.055	1.416
H5	-0.878	0.055	1.416
H6	1.108	1.285	-0.887
H7	-1.108	-1.285	-0.887

	C1	S2	S3	H4	H5	H6	H7
C1		1.8208	1.8208	1.0859	1.0859	2.3777	2.3777
S2	1.8208		3.0965	2.4255	2.3548	1.3409	3.1230
S3	1.8208	3.0965		2.3548	2.4255	3.1230	1.3409
H4	1.0859	2.4255	2.3548		1.7596	2.6735	3.2801
H5	1.0859	2.3548	2.4255	1.7596		3.2801	2.6735
H6	2.3777	1.3409	3.1230	2.6735	3.2801		3.3927
H7	2.3777	3.1230	1.3409	3.2801	2.6735	3.3927

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.349	C1	S3	H7	96.349
S2	C1	S3	116.493	S2	C1	H4	110.562
S2	C1	H5	105.409	S3	C1	H4	105.409
S3	C1	H5	110.562	H4	C1	H5	108.232

All results from a given calculation for HSCH₂SH (Methanedithiol)

using model chemistry: B2PLYP/cc-pVTZ

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	-0.218
2	S	-0.132
3	S	-0.132
4	H	0.139
5	H	0.139
6	H	0.102
7	H	0.102

	x	y	z	Total
	0.000	0.000	0.437	0.437
CHELPG
AIM
ESP

	x	y	z
x	6.104	0.156	0.000
y	0.156	9.308	0.000
z	0.000	0.000	6.409

<r²>	115.784
(<r²>)^1/2	10.760

All results from a given calculation for HSCH2SH (Methanedithiol)

using model chemistry: B2PLYP/cc-pVTZ

States and conformations

All results from a given calculation for HSCH₂SH (Methanedithiol)