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	hartrees
Energy at 0K	-831.297836
Energy at 298.15K
HF Energy	-831.297836
Nuclear repulsion energy	141.916642

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	265	239	10.17	15.67	0.67	0.80
2	A	313	283	19.32	9.62	0.64	0.78
3	A	675	609	3.31	25.78	0.17	0.29
4	A	1016	917	5.19	12.50	0.66	0.80
5	A	1355	1223	1.08	25.81	0.73	0.84
6	A	1630	1471	6.24	21.73	0.75	0.86
7	A	2899	2617	2.91	124.59	0.18	0.30
8	A	3255	2938	7.46	87.01	0.14	0.25
9	B	268	242	44.65	2.24	0.75	0.86
10	B	797	720	8.72	0.64	0.75	0.86
11	B	808	729	11.15	20.84	0.75	0.86
12	B	1137	1026	33.20	6.66	0.75	0.86
13	B	1416	1278	10.20	0.85	0.75	0.86
14	B	2899	2616	6.01	98.49	0.75	0.86
15	B	3308	2985	0.16	68.85	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.785
S2	0.000	1.541	-0.181
S3	0.000	-1.541	-0.181
H4	0.871	-0.045	1.421
H5	-0.871	0.045	1.421
H6	1.104	1.302	-0.877
H7	-1.104	-1.302	-0.877

	C1	S2	S3	H4	H5	H6	H7
C1		1.8186	1.8186	1.0796	1.0796	2.3823	2.3823
S2	1.8186		3.0819	2.4166	2.3587	1.3263	3.1284
S3	1.8186	3.0819		2.3587	2.4166	3.1284	1.3263
H4	1.0796	2.4166	2.3587		1.7443	2.6738	3.2804
H5	1.0796	2.3587	2.4166	1.7443		3.2804	2.6738
H6	2.3823	1.3263	3.1284	2.6738	3.2804		3.4143
H7	2.3823	3.1284	1.3263	3.2804	2.6738	3.4143

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	97.251	C1	S3	H7	97.251
S2	C1	S3	115.842	S2	C1	H4	110.379
S2	C1	H5	106.129	S3	C1	H4	106.129
S3	C1	H5	110.379	H4	C1	H5	107.775

All results from a given calculation for HSCH₂SH (Methanedithiol)

using model chemistry: HF/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	-0.765
2	S	-0.027
3	S	-0.027
4	H	0.272
5	H	0.272
6	H	0.137
7	H	0.137

	x	y	z	Total
	0.000	0.000	0.416	0.416
CHELPG
AIM
ESP

	x	y	z
x	4.889	0.094	0.000
y	0.094	7.013	0.000
z	0.000	0.000	4.974

<r²>	115.597
(<r²>)^1/2	10.752

All results from a given calculation for HSCH2SH (Methanedithiol)

using model chemistry: HF/3-21G*

States and conformations

All results from a given calculation for HSCH₂SH (Methanedithiol)