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	hartrees
Energy at 0K	-827.645847
Energy at 298.15K
HF Energy	-827.645847
Nuclear repulsion energy	139.047697

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	224	224	7.51	20.85	0.71	0.83
2	A	301	301	9.14	6.91	0.63	0.78
3	A	713	713	1.19	10.04	0.13	0.23
4	A	1001	1001	0.15	10.61	0.49	0.66
5	A	1316	1316	1.25	19.25	0.75	0.86
6	A	1612	1612	0.07	15.32	0.75	0.86
7	A	2875	2875	7.72	82.77	0.18	0.30
8	A	3228	3228	9.92	42.45	0.14	0.25
9	B	269	269	19.51	6.52	0.75	0.86
10	B	770	770	0.74	0.77	0.75	0.86
11	B	842	842	32.19	6.72	0.75	0.86
12	B	1125	1125	18.22	5.19	0.75	0.86
13	B	1372	1372	30.65	5.22	0.75	0.86
14	B	2875	2875	54.54	36.53	0.75	0.86
15	B	3344	3344	4.03	33.63	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.770
S2	0.000	1.579	-0.187
S3	0.000	-1.579	-0.187
H4	0.891	-0.049	1.430
H5	-0.891	0.049	1.430
H6	1.226	1.350	-0.754
H7	-1.226	-1.350	-0.754

	C1	S2	S3	H4	H5	H6	H7
C1		1.8458	1.8458	1.1105	1.1105	2.3766	2.3766
S2	1.8458		3.1578	2.4616	2.3976	1.3707	3.2255
S3	1.8458	3.1578		2.3976	2.4616	3.2255	1.3707
H4	1.1105	2.4616	2.3976		1.7849	2.6159	3.3088
H5	1.1105	2.3976	2.4616	1.7849		3.3088	2.6159
H6	2.3766	1.3707	3.2255	2.6159	3.3088		3.6476
H7	2.3766	3.2255	1.3707	3.3088	2.6159	3.6476

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	94.106	C1	S3	H7	94.106
S2	C1	S3	117.607	S2	C1	H4	110.255
S2	C1	H5	105.684	S3	C1	H4	105.684
S3	C1	H5	110.255	H4	C1	H5	106.956

All results from a given calculation for HSCH₂SH (Methanedithiol)

using model chemistry: B97D3/STO-3G

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	-0.282
2	S	0.078
3	S	0.078
4	H	0.077
5	H	0.077
6	H	-0.015
7	H	-0.015

	x	y	z	Total
	0.000	0.000	0.176	0.176
CHELPG
AIM
ESP

	x	y	z
x	2.789	0.156	0.000
y	0.156	4.056	0.000
z	0.000	0.000	2.207

<r²>	116.595
(<r²>)^1/2	10.798

All results from a given calculation for HSCH2SH (Methanedithiol)

using model chemistry: B97D3/STO-3G

States and conformations

All results from a given calculation for HSCH₂SH (Methanedithiol)