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	hartrees
Energy at 0K	-832.595530
Energy at 298.15K
HF Energy	-832.595530
Nuclear repulsion energy	141.514744

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	244	234	7.39	14.26	0.63	0.77
2	A	306	294	21.27	10.53	0.67	0.80
3	A	644	618	2.90	14.84	0.20	0.33
4	A	939	901	6.21	12.76	0.58	0.73
5	A	1257	1206	1.36	26.30	0.69	0.82
6	A	1516	1455	8.24	20.95	0.74	0.85
7	A	2722	2612	2.15	107.00	0.16	0.28
8	A	3104	2980	5.45	87.86	0.11	0.20
9	B	266	256	51.70	2.25	0.75	0.86
10	B	741	711	13.78	0.02	0.75	0.86
11	B	756	726	17.30	11.02	0.75	0.86
12	B	1044	1002	28.67	7.64	0.75	0.86
13	B	1307	1255	10.85	4.96	0.75	0.86
14	B	2721	2611	5.00	83.33	0.75	0.86
15	B	3161	3034	0.27	65.08	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.786
S2	0.000	1.543	-0.181
S3	0.000	-1.543	-0.181
H4	0.882	-0.052	1.431
H5	-0.882	0.052	1.431
H6	1.112	1.264	-0.886
H7	-1.112	-1.264	-0.886

	C1	S2	S3	H4	H5	H6	H7
C1		1.8210	1.8210	1.0939	1.0939	2.3727	2.3727
S2	1.8210		3.0855	2.4337	2.3663	1.3457	3.1002
S3	1.8210	3.0855		2.3663	2.4337	3.1002	1.3457
H4	1.0939	2.4337	2.3663		1.7669	2.6748	3.2883
H5	1.0939	2.3663	2.4337	1.7669		3.2883	2.6748
H6	2.3727	1.3457	3.1002	2.6748	3.2883		3.3674
H7	2.3727	3.1002	1.3457	3.2883	2.6748	3.3674

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	95.890	C1	S3	H7	95.890
S2	C1	S3	115.812	S2	C1	H4	110.728
S2	C1	H5	105.826	S3	C1	H4	105.826
S3	C1	H5	110.728	H4	C1	H5	107.726

All results from a given calculation for HSCH₂SH (Methanedithiol)

using model chemistry: PBE1PBE/3-21G*

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	-0.792
2	S	-0.049
3	S	-0.049
4	H	0.285
5	H	0.285
6	H	0.160
7	H	0.160

	x	y	z	Total
	0.000	0.000	0.394	0.394
CHELPG
AIM
ESP

	x	y	z
x	4.955	0.016	0.000
y	0.016	7.387	0.000
z	0.000	0.000	5.025

<r²>	115.395
(<r²>)^1/2	10.742

All results from a given calculation for HSCH2SH (Methanedithiol)

using model chemistry: PBE1PBE/3-21G*

States and conformations

All results from a given calculation for HSCH₂SH (Methanedithiol)