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	hartrees
Energy at 0K	-836.610199
Energy at 298.15K
HF Energy	-836.610199
Nuclear repulsion energy	141.452208

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	237	228	8.63	12.11	0.64	0.78
2	A	302	289	18.23	10.14	0.69	0.82
3	A	647	621	2.81	13.32	0.18	0.31
4	A	912	875	5.86	7.69	0.41	0.58
5	A	1237	1187	2.56	14.77	0.66	0.80
6	A	1464	1405	3.43	13.10	0.73	0.84
7	A	2658	2551	1.68	140.35	0.17	0.29
8	A	3105	2979	9.87	100.26	0.09	0.17
9	B	261	251	47.24	2.72	0.75	0.86
10	B	715	686	2.79	0.79	0.75	0.86
11	B	766	735	39.53	8.37	0.75	0.86
12	B	1025	983	35.49	5.20	0.75	0.86
13	B	1291	1239	24.93	1.86	0.75	0.86
14	B	2658	2551	5.73	101.85	0.75	0.86
15	B	3162	3034	1.49	69.28	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.767
S2	0.000	1.550	-0.179
S3	0.000	-1.550	-0.179
H4	0.876	-0.056	1.413
H5	-0.876	0.056	1.413
H6	1.142	1.308	-0.857
H7	-1.142	-1.308	-0.857

	C1	S2	S3	H4	H5	H6	H7
C1		1.8155	1.8155	1.0898	1.0898	2.3773	2.3773
S2	1.8155		3.0993	2.4246	2.3516	1.3497	3.1511
S3	1.8155	3.0993		2.3516	2.4246	3.1511	1.3497
H4	1.0898	2.4246	2.3516		1.7563	2.6612	3.2847
H5	1.0898	2.3516	2.4246	1.7563		3.2847	2.6612
H6	2.3773	1.3497	3.1511	2.6612	3.2847		3.4724
H7	2.3773	3.1511	1.3497	3.2847	2.6612	3.4724

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.256	C1	S3	H7	96.256
S2	C1	S3	117.205	S2	C1	H4	110.649
S2	C1	H5	105.333	S3	C1	H4	105.333
S3	C1	H5	110.649	H4	C1	H5	107.371

All results from a given calculation for HSCH₂SH (Methanedithiol)

using model chemistry: HSEh1PBE/6-311G*

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	-0.767
2	S	-0.085
3	S	-0.085
4	H	0.293
5	H	0.293
6	H	0.176
7	H	0.176

	x	y	z	Total
	0.000	0.000	0.405	0.405
CHELPG
AIM
ESP

	x	y	z
x	5.526	0.077	0.000
y	0.077	8.748	0.000
z	0.000	0.000	5.543

<r²>	116.314
(<r²>)^1/2	10.785

All results from a given calculation for HSCH2SH (Methanedithiol)

using model chemistry: HSEh1PBE/6-311G*

States and conformations

All results from a given calculation for HSCH₂SH (Methanedithiol)