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	hartrees
Energy at 0K	-836.910362
Energy at 298.15K
HF Energy	-836.910362
Nuclear repulsion energy	139.893431

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	214	214	3.94	6.29	0.37	0.54
2	A	287	287	7.65	1.25	0.19	0.33
3	A	606	606	2.67	15.38	0.15	0.25
4	A	872	872	3.50	11.09	0.07	0.13
5	A	1161	1161	0.66	3.80	0.70	0.82
6	A	1385	1385	0.57	9.69	0.61	0.76
7	A	2621	2621	0.50	150.60	0.06	0.12
8	A	3027	3027	10.16	111.29	0.07	0.13
9	B	243	243	35.10	0.27	0.75	0.86
10	B	685	685	22.19	0.97	0.75	0.86
11	B	701	701	23.05	4.61	0.75	0.86
12	B	971	971	13.27	1.31	0.75	0.86
13	B	1209	1209	31.10	0.15	0.75	0.86
14	B	2620	2620	2.40	53.92	0.75	0.86
15	B	3093	3093	2.70	62.41	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.786
S2	0.000	1.565	-0.182
S3	0.000	-1.565	-0.182
H4	0.891	-0.056	1.428
H5	-0.891	0.056	1.428
H6	1.138	1.302	-0.879
H7	-1.138	-1.302	-0.879

	C1	S2	S3	H4	H5	H6	H7
C1		1.8403	1.8403	1.0997	1.0997	2.4007	2.4007
S2	1.8403		3.1304	2.4527	2.3797	1.3600	3.1628
S3	1.8403	3.1304		2.3797	2.4527	3.1628	1.3600
H4	1.0997	2.4527	2.3797		1.7855	2.6891	3.3154
H5	1.0997	2.3797	2.4527	1.7855		3.3154	2.6891
H6	2.4007	1.3600	3.1628	2.6891	3.3154		3.4586
H7	2.4007	3.1628	1.3600	3.3154	2.6891	3.4586

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.047	C1	S3	H7	96.047
S2	C1	S3	116.536	S2	C1	H4	110.532
S2	C1	H5	105.282	S3	C1	H4	105.282
S3	C1	H5	110.532	H4	C1	H5	108.536

All results from a given calculation for HSCH₂SH (Methanedithiol)

using model chemistry: B97D3/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	-0.134
2	S	0.123
3	S	0.123
4	H	-0.147
5	H	-0.147
6	H	0.091
7	H	0.091

	x	y	z	Total
	0.000	0.000	0.497	0.497
CHELPG
AIM
ESP

	x	y	z
x	7.470	0.407	0.000
y	0.407	11.295	0.000
z	0.000	0.000	7.996

<r²>	117.961
(<r²>)^1/2	10.861

All results from a given calculation for HSCH2SH (Methanedithiol)

using model chemistry: B97D3/aug-cc-pVDZ

States and conformations

All results from a given calculation for HSCH₂SH (Methanedithiol)