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	hartrees
Energy at 0K	-836.864692
Energy at 298.15K
HF Energy	-836.864692
Nuclear repulsion energy	140.067024

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	226	226	6.19	12.41	0.58	0.73
2	A	298	298	17.87	8.01	0.62	0.77
3	A	609	609	3.62	14.43	0.20	0.34
4	A	892	892	4.01	11.04	0.44	0.61
5	A	1193	1193	1.66	22.08	0.66	0.79
6	A	1437	1437	1.34	17.50	0.74	0.85
7	A	2648	2648	5.01	120.37	0.15	0.26
8	A	3043	3043	12.54	100.28	0.10	0.19
9	B	259	259	46.51	1.13	0.75	0.86
10	B	692	692	39.58	2.22	0.75	0.86
11	B	712	712	7.79	7.57	0.75	0.86
12	B	996	996	25.30	8.21	0.75	0.86
13	B	1250	1250	31.71	4.69	0.75	0.86
14	B	2647	2647	13.92	92.62	0.75	0.86
15	B	3107	3107	2.73	70.65	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.780
S2	0.000	1.567	-0.180
S3	0.000	-1.567	-0.180
H4	0.885	-0.058	1.423
H5	-0.885	0.058	1.423
H6	1.126	1.305	-0.880
H7	-1.126	-1.305	-0.880

	C1	S2	S3	H4	H5	H6	H7
C1		1.8378	1.8378	1.0955	1.0955	2.3926	2.3926
S2	1.8378		3.1341	2.4485	2.3730	1.3508	3.1632
S3	1.8378	3.1341		2.3730	2.4485	3.1632	1.3508
H4	1.0955	2.4485	2.3730		1.7731	2.6870	3.3016
H5	1.0955	2.3730	2.4485	1.7731		3.3016	2.6870
H6	2.3926	1.3508	3.1632	2.6870	3.3016		3.4472
H7	2.3926	3.1632	1.3508	3.3016	2.6870	3.4472

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.037	C1	S3	H7	96.037
S2	C1	S3	117.011	S2	C1	H4	110.614
S2	C1	H5	105.171	S3	C1	H4	105.171
S3	C1	H5	110.614	H4	C1	H5	108.050

All results from a given calculation for HSCH₂SH (Methanedithiol)

using model chemistry: B97D3/6-31G**

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	-0.478
2	S	-0.030
3	S	-0.030
4	H	0.184
5	H	0.184
6	H	0.085
7	H	0.085

	x	y	z	Total
	0.000	0.000	0.435	0.435
CHELPG
AIM
ESP

	x	y	z
x	5.364	0.138	0.000
y	0.138	8.353	0.000
z	0.000	0.000	5.501

<r²>	117.668
(<r²>)^1/2	10.847

All results from a given calculation for HSCH2SH (Methanedithiol)

using model chemistry: B97D3/6-31G**

States and conformations

All results from a given calculation for HSCH₂SH (Methanedithiol)