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	hartrees
Energy at 0K	-835.290566
Energy at 298.15K
HF Energy	-835.290566
Nuclear repulsion energy	142.435982

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	242	220	6.46	7.50	0.64	0.78
2	A	310	281	11.98	4.98	0.52	0.68
3	A	687	622	4.14	17.92	0.14	0.24
4	A	982	890	3.68	4.83	0.23	0.38
5	A	1313	1190	0.44	5.94	0.66	0.80
6	A	1579	1431	1.01	11.93	0.69	0.81
7	A	2858	2591	0.33	136.07	0.10	0.18
8	A	3227	2925	11.61	102.65	0.08	0.15
9	B	257	233	36.53	1.00	0.75	0.86
10	B	768	696	0.36	0.44	0.75	0.86
11	B	833	755	20.52	11.60	0.75	0.86
12	B	1102	999	21.86	1.78	0.75	0.86
13	B	1384	1254	25.24	0.13	0.75	0.86
14	B	2858	2590	0.75	74.78	0.75	0.86
15	B	3282	2975	2.08	61.10	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.774
S2	0.000	1.537	-0.178
S3	0.000	-1.537	-0.178
H4	0.871	-0.049	1.408
H5	-0.871	0.049	1.408
H6	1.097	1.310	-0.887
H7	-1.097	-1.310	-0.887

	C1	S2	S3	H4	H5	H6	H7
C1		1.8077	1.8077	1.0784	1.0784	2.3832	2.3832
S2	1.8077		3.0745	2.4060	2.3421	1.3265	3.1331
S3	1.8077	3.0745		2.3421	2.4060	3.1331	1.3265
H4	1.0784	2.4060	2.3421		1.7445	2.6772	3.2759
H5	1.0784	2.3421	2.4060	1.7445		3.2759	2.6772
H6	2.3832	1.3265	3.1331	2.6772	3.2759		3.4182
H7	2.3832	3.1331	1.3265	3.2759	2.6772	3.4182

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	97.817	C1	S3	H7	97.817
S2	C1	S3	116.506	S2	C1	H4	110.384
S2	C1	H5	105.696	S3	C1	H4	105.696
S3	C1	H5	110.384	H4	C1	H5	107.959

All results from a given calculation for HSCH₂SH (Methanedithiol)

using model chemistry: HF/Def2TZVPP

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	-0.106
2	S	-0.105
3	S	-0.105
4	H	0.095
5	H	0.095
6	H	0.063
7	H	0.063

	x	y	z	Total
	0.000	0.000	0.481	0.481
CHELPG
AIM
ESP

	x	y	z
x	5.957	0.144	0.000
y	0.144	8.835	0.000
z	0.000	0.000	6.314

<r²>	114.750
(<r²>)^1/2	10.712

All results from a given calculation for HSCH2SH (Methanedithiol)

using model chemistry: HF/Def2TZVPP

States and conformations

All results from a given calculation for HSCH₂SH (Methanedithiol)