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	hartrees
Energy at 0K	-836.861715
Energy at 298.15K
HF Energy	-836.861715
Nuclear repulsion energy	141.594969

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	206	206	4.67	4.81	0.39	0.56
2	A	289	289	7.90	1.26	0.18	0.30
3	A	639	639	2.46	14.06	0.14	0.24
4	A	897	897	3.57	9.38	0.09	0.16
5	A	1198	1198	0.46	3.42	0.73	0.84
6	A	1442	1442	1.68	9.05	0.63	0.77
7	A	2692	2692	0.00	148.93	0.07	0.13
8	A	3084	3084	5.06	107.50	0.06	0.12
9	B	237	237	33.60	0.17	0.75	0.86
10	B	704	704	1.86	0.54	0.75	0.86
11	B	753	753	29.31	4.61	0.75	0.86
12	B	1000	1000	15.28	1.10	0.75	0.86
13	B	1249	1249	24.00	0.07	0.75	0.86
14	B	2691	2691	0.11	52.33	0.75	0.86
15	B	3140	3140	1.66	56.67	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.773
S2	0.000	1.547	-0.179
S3	0.000	-1.547	-0.179
H4	0.879	-0.054	1.412
H5	-0.879	0.054	1.412
H6	1.126	1.301	-0.872
H7	-1.126	-1.301	-0.872

	C1	S2	S3	H4	H5	H6	H7
C1		1.8159	1.8159	1.0882	1.0882	2.3803	2.3803
S2	1.8159		3.0935	2.4221	2.3516	1.3450	3.1399
S3	1.8159	3.0935		2.3516	2.4221	3.1399	1.3450
H4	1.0882	2.4221	2.3516		1.7612	2.6675	3.2850
H5	1.0882	2.3516	2.4221	1.7612		3.2850	2.6675
H6	2.3803	1.3450	3.1399	2.6675	3.2850		3.4413
H7	2.3803	3.1399	1.3450	3.2850	2.6675	3.4413

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.576	C1	S3	H7	96.576
S2	C1	S3	116.811	S2	C1	H4	110.510
S2	C1	H5	105.381	S3	C1	H4	105.381
S3	C1	H5	110.510	H4	C1	H5	108.038

All results from a given calculation for HSCH₂SH (Methanedithiol)

using model chemistry: B3PW91/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	0.192
2	S	-0.748
3	S	-0.748
4	H	0.364
5	H	0.364
6	H	0.288
7	H	0.288

	x	y	z	Total
	0.000	0.000	0.497	0.497
CHELPG
AIM
ESP

	x	y	z
x	7.378	0.390	0.000
y	0.390	10.749	0.000
z	0.000	0.000	7.846

<r²>	115.565
(<r²>)^1/2	10.750

All results from a given calculation for HSCH2SH (Methanedithiol)

using model chemistry: B3PW91/daug-cc-pVTZ

States and conformations

All results from a given calculation for HSCH₂SH (Methanedithiol)