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	hartrees
Energy at 0K	-836.971119
Energy at 298.15K
HF Energy	-836.971119
Nuclear repulsion energy	141.975853

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	208	208	4.45	4.56	0.38	0.55
2	A	292	292	8.19	1.12	0.18	0.30
3	A	647	647	2.61	13.85	0.14	0.24
4	A	904	904	3.69	9.18	0.09	0.16
5	A	1205	1205	0.43	3.38	0.73	0.84
6	A	1449	1449	1.77	8.87	0.63	0.77
7	A	2712	2712	0.00	146.82	0.06	0.12
8	A	3100	3100	4.88	107.19	0.06	0.12
9	B	238	238	34.07	0.16	0.75	0.86
10	B	709	709	1.35	0.60	0.75	0.86
11	B	768	768	27.28	4.65	0.75	0.86
12	B	1006	1006	15.56	1.04	0.75	0.86
13	B	1257	1257	23.14	0.06	0.75	0.86
14	B	2712	2712	0.03	52.07	0.75	0.86
15	B	3157	3157	1.73	56.38	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.773
S2	0.000	1.541	-0.178
S3	0.000	-1.541	-0.178
H4	0.878	-0.054	1.412
H5	-0.878	0.054	1.412
H6	1.118	1.289	-0.879
H7	-1.118	-1.289	-0.879

	C1	S2	S3	H4	H5	H6	H7
C1		1.8114	1.8114	1.0870	1.0870	2.3750	2.3750
S2	1.8114		3.0827	2.4176	2.3477	1.3429	3.1229
S3	1.8114	3.0827		2.3477	2.4176	3.1229	1.3429
H4	1.0870	2.4176	2.3477		1.7592	2.6663	3.2796
H5	1.0870	2.3477	2.4176	1.7592		3.2796	2.6663
H6	2.3750	1.3429	3.1229	2.6663	3.2796		3.4127
H7	2.3750	3.1229	1.3429	3.2796	2.6663	3.4127

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.562	C1	S3	H7	96.562
S2	C1	S3	116.621	S2	C1	H4	110.545
S2	C1	H5	105.447	S3	C1	H4	105.447
S3	C1	H5	110.545	H4	C1	H5	108.034

All results from a given calculation for HSCH₂SH (Methanedithiol)

using model chemistry: mPW1PW91/daug-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	0.176
2	S	-0.782
3	S	-0.782
4	H	0.376
5	H	0.376
6	H	0.318
7	H	0.318

	x	y	z	Total
	0.000	0.000	0.490	0.490
CHELPG
AIM
ESP

	x	y	z
x	7.332	0.381	0.000
y	0.381	10.632	0.000
z	0.000	0.000	7.801

<r²>	114.967
(<r²>)^1/2	10.722

All results from a given calculation for HSCH2SH (Methanedithiol)

using model chemistry: mPW1PW91/daug-cc-pVTZ

States and conformations

All results from a given calculation for HSCH₂SH (Methanedithiol)