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	hartrees
Energy at 0K	-836.483255
Energy at 298.15K
HF Energy	-836.483255
Nuclear repulsion energy	137.955654

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	230	220	12.35	20.54	0.63	0.78
2	A	289	277	29.83	13.20	0.65	0.79
3	A	616	589	6.04	20.48	0.20	0.33
4	A	879	841	6.24	17.65	0.60	0.75
5	A	1225	1172	1.54	26.48	0.70	0.82
6	A	1492	1428	5.38	19.59	0.75	0.86
7	A	2541	2431	10.68	150.34	0.18	0.30
8	A	3158	3021	5.44	97.45	0.10	0.18
9	B	233	223	64.71	3.53	0.75	0.86
10	B	720	688	35.53	1.76	0.75	0.86
11	B	727	695	13.59	14.58	0.75	0.86
12	B	1004	960	31.72	10.22	0.75	0.86
13	B	1296	1240	20.09	3.49	0.75	0.86
14	B	2541	2431	40.82	120.59	0.75	0.86
15	B	3238	3097	0.11	66.92	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.803
S2	0.000	1.589	-0.185
S3	0.000	-1.589	-0.185
H4	0.886	-0.055	1.435
H5	-0.886	0.055	1.435
H6	1.160	1.343	-0.882
H7	-1.160	-1.343	-0.882

	C1	S2	S3	H4	H5	H6	H7
C1		1.8714	1.8714	1.0891	1.0891	2.4475	2.4475
S2	1.8714		3.1781	2.4721	2.4003	1.3753	3.2296
S3	1.8714	3.1781		2.4003	2.4721	3.2296	1.3753
H4	1.0891	2.4721	2.4003		1.7750	2.7197	3.3484
H5	1.0891	2.4003	2.4721	1.7750		3.3484	2.7197
H6	2.4475	1.3753	3.2296	2.7197	3.3484		3.5501
H7	2.4475	3.2296	1.3753	3.3484	2.7197	3.5501

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.656	C1	S3	H7	96.656
S2	C1	S3	116.229	S2	C1	H4	110.430
S2	C1	H5	105.265	S3	C1	H4	105.265
S3	C1	H5	110.430	H4	C1	H5	109.151

All results from a given calculation for HSCH₂SH (Methanedithiol)

using model chemistry: HSEh1PBE/6-31G

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	-0.775
2	S	0.048
3	S	0.048
4	H	0.253
5	H	0.253
6	H	0.086
7	H	0.086

	x	y	z	Total
	0.000	0.000	0.461	0.461
CHELPG
AIM
ESP

	x	y	z
x	5.268	0.103	0.000
y	0.103	8.081	0.000
z	0.000	0.000	5.179

<r²>	121.267
(<r²>)^1/2	11.012

All results from a given calculation for HSCH2SH (Methanedithiol)

using model chemistry: HSEh1PBE/6-31G

States and conformations

All results from a given calculation for HSCH₂SH (Methanedithiol)