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	hartrees
Energy at 0K	-832.658549
Energy at 298.15K
HF Energy	-832.658549
Nuclear repulsion energy	135.148235

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	220	219	9.36	27.56	0.61	0.76
2	A	265	264	26.84	18.51	0.69	0.82
3	A	555	552	5.36	19.26	0.18	0.30
4	A	845	841	4.32	19.99	0.58	0.74
5	A	1172	1166	1.96	26.49	0.72	0.84
6	A	1460	1452	2.09	20.16	0.75	0.86
7	A	2373	2359	9.55	131.70	0.20	0.33
8	A	3063	3046	6.50	88.46	0.10	0.19
9	B	238	236	55.35	8.11	0.75	0.86
10	B	616	613	72.93	8.58	0.75	0.86
11	B	693	689	0.01	4.80	0.75	0.86
12	B	963	958	23.32	12.85	0.75	0.86
13	B	1225	1219	30.07	3.50	0.75	0.86
14	B	2372	2359	42.02	88.25	0.75	0.86
15	B	3137	3120	0.40	60.73	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.832
S2	0.000	1.623	-0.194
S3	0.000	-1.623	-0.194
H4	0.899	-0.054	1.454
H5	-0.899	0.054	1.454
H6	1.201	1.373	-0.844
H7	-1.201	-1.373	-0.844

	C1	S2	S3	H4	H5	H6	H7
C1		1.9202	1.9202	1.0945	1.0945	2.4774	2.4774
S2	1.9202		3.2457	2.5177	2.4465	1.3877	3.2927
S3	1.9202	3.2457		2.4465	2.5177	3.2927	1.3877
H4	1.0945	2.5177	2.4465		1.8012	2.7224	3.3808
H5	1.0945	2.4465	2.5177	1.8012		3.3808	2.7224
H6	2.4774	1.3877	3.2927	2.7224	3.3808		3.6485
H7	2.4774	3.2927	1.3877	3.3808	2.7224	3.6485

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	95.648	C1	S3	H7	95.648
S2	C1	S3	115.374	S2	C1	H4	110.230
S2	C1	H5	105.174	S3	C1	H4	105.174
S3	C1	H5	110.230	H4	C1	H5	110.739

All results from a given calculation for HSCH₂SH (Methanedithiol)

using model chemistry: BLYP/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	-0.778
2	S	0.038
3	S	0.038
4	H	0.259
5	H	0.259
6	H	0.091
7	H	0.091

	x	y	z	Total
	0.000	0.000	0.511	0.511
CHELPG
AIM
ESP

	x	y	z
x	5.169	0.036	0.000
y	0.036	8.362	0.000
z	0.000	0.000	4.800

<r²>	125.532
(<r²>)^1/2	11.204

All results from a given calculation for HSCH2SH (Methanedithiol)

using model chemistry: BLYP/3-21G

States and conformations

All results from a given calculation for HSCH₂SH (Methanedithiol)