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	hartrees
Energy at 0K	-836.609521
Energy at 298.15K
HF Energy	-836.609521
Nuclear repulsion energy	141.291462

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	218	218	3.97	5.12	0.38	0.55
2	A	295	295	8.68	1.01	0.18	0.30
3	A	645	645	2.95	14.13	0.14	0.25
4	A	892	892	3.95	10.11	0.08	0.15
5	A	1187	1187	0.39	3.71	0.72	0.84
6	A	1415	1415	1.50	9.18	0.64	0.78
7	A	2697	2697	0.00	154.42	0.06	0.11
8	A	3096	3096	6.19	112.02	0.06	0.12
9	B	242	242	35.70	0.16	0.75	0.86
10	B	702	702	1.21	0.72	0.75	0.86
11	B	769	769	29.95	4.79	0.75	0.86
12	B	991	991	14.39	1.13	0.75	0.86
13	B	1234	1234	25.30	0.10	0.75	0.86
14	B	2696	2696	0.17	53.57	0.75	0.86
15	B	3162	3162	1.86	60.04	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.780
S2	0.000	1.547	-0.179
S3	0.000	-1.547	-0.179
H4	0.885	-0.055	1.423
H5	-0.885	0.055	1.423
H6	1.121	1.281	-0.892
H7	-1.121	-1.281	-0.892

	C1	S2	S3	H4	H5	H6	H7
C1		1.8199	1.8199	1.0962	1.0962	2.3853	2.3853
S2	1.8199		3.0936	2.4330	2.3619	1.3546	3.1240
S3	1.8199	3.0936		2.3619	2.4330	3.1240	1.3546
H4	1.0962	2.4330	2.3619		1.7743	2.6831	3.2997
H5	1.0962	2.3619	2.4330	1.7743		3.2997	2.6831
H6	2.3853	1.3546	3.1240	2.6831	3.2997		3.4044
H7	2.3853	3.1240	1.3546	3.2997	2.6831	3.4044

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.319	C1	S3	H7	96.319
S2	C1	S3	116.408	S2	C1	H4	110.623
S2	C1	H5	105.473	S3	C1	H4	105.473
S3	C1	H5	110.623	H4	C1	H5	108.054

All results from a given calculation for HSCH₂SH (Methanedithiol)

using model chemistry: HSEh1PBE/daug-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	0.212
2	S	0.094
3	S	0.094
4	H	-0.330
5	H	-0.330
6	H	0.131
7	H	0.131

	x	y	z	Total
	0.000	0.000	0.474	0.474
CHELPG
AIM
ESP

	x	y	z
x	7.453	0.387	0.000
y	0.387	10.765	0.000
z	0.000	0.000	7.930

<r²>	115.826
(<r²>)^1/2	10.762

All results from a given calculation for HSCH2SH (Methanedithiol)

using model chemistry: HSEh1PBE/daug-cc-pVDZ

States and conformations

All results from a given calculation for HSCH₂SH (Methanedithiol)