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	hartrees
Energy at 0K	-836.504670
Energy at 298.15K
HF Energy	-836.504670
Nuclear repulsion energy	140.037103

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	225	223	8.52	13.66	0.62	0.77
2	A	291	288	16.91	11.01	0.68	0.81
3	A	613	606	2.24	12.71	0.19	0.32
4	A	875	866	5.67	8.47	0.34	0.50
5	A	1192	1179	2.81	15.41	0.64	0.78
6	A	1415	1401	3.27	14.13	0.73	0.84
7	A	2552	2526	2.44	143.16	0.16	0.28
8	A	3017	2985	10.09	103.52	0.10	0.17
9	B	259	256	48.10	3.20	0.75	0.86
10	B	686	679	13.64	0.33	0.75	0.86
11	B	709	702	43.30	7.41	0.75	0.86
12	B	985	974	32.38	5.86	0.75	0.86
13	B	1242	1229	27.78	3.01	0.75	0.86
14	B	2552	2525	8.80	100.00	0.75	0.86
15	B	3072	3040	1.91	71.31	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.769
S2	0.000	1.568	-0.180
S3	0.000	-1.568	-0.180
H4	0.883	-0.060	1.418
H5	-0.883	0.060	1.418
H6	1.162	1.330	-0.850
H7	-1.162	-1.330	-0.850

	C1	S2	S3	H4	H5	H6	H7
C1		1.8326	1.8326	1.0978	1.0978	2.3958	2.3958
S2	1.8326		3.1363	2.4462	2.3678	1.3628	3.1936
S3	1.8326	3.1363		2.3678	2.4462	3.1936	1.3628
H4	1.0978	2.4462	2.3678		1.7702	2.6748	3.3076
H5	1.0978	2.3678	2.4462	1.7702		3.3076	2.6748
H6	2.3958	1.3628	3.1936	2.6748	3.3076		3.5324
H7	2.3958	3.1936	1.3628	3.3076	2.6748	3.5324

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.025	C1	S3	H7	96.025
S2	C1	S3	117.673	S2	C1	H4	110.671
S2	C1	H5	105.024	S3	C1	H4	105.024
S3	C1	H5	110.671	H4	C1	H5	107.465

All results from a given calculation for HSCH₂SH (Methanedithiol)

using model chemistry: PBEPBE/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	-0.755
2	S	-0.082
3	S	-0.082
4	H	0.286
5	H	0.286
6	H	0.173
7	H	0.173

	x	y	z	Total
	0.000	0.000	0.417	0.417
CHELPG
AIM
ESP

	x	y	z
x	5.731	0.098	0.000
y	0.098	9.368	0.000
z	0.000	0.000	5.686

<r²>	118.520
(<r²>)^1/2	10.887

All results from a given calculation for HSCH2SH (Methanedithiol)

using model chemistry: PBEPBE/6-311G*

States and conformations

All results from a given calculation for HSCH₂SH (Methanedithiol)