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	hartrees
Energy at 0K	-836.995374
Energy at 298.15K
HF Energy	-836.995374
Nuclear repulsion energy	142.728365

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	209	209	3.74	7.90	0.63	0.77
2	A	296	296	10.04	5.25	0.55	0.71
3	A	649	649	2.68	10.57	0.14	0.25
4	A	906	906	3.71	5.94	0.18	0.31
5	A	1203	1203	0.53	7.01	0.58	0.73
6	A	1451	1451	1.62	12.22	0.73	0.84
7	A	2720	2720	0.07	132.21	0.08	0.15
8	A	3101	3101	7.22	112.88	0.06	0.12
9	B	245	245	36.58	0.94	0.75	0.86
10	B	706	706	0.89	0.56	0.75	0.86
11	B	776	776	23.83	6.38	0.75	0.86
12	B	1004	1004	17.01	2.25	0.75	0.86
13	B	1256	1256	21.51	0.47	0.75	0.86
14	B	2719	2719	0.32	68.96	0.75	0.86
15	B	3159	3159	1.59	62.73	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.772
S2	0.000	1.532	-0.177
S3	0.000	-1.532	-0.177
H4	0.876	-0.056	1.412
H5	-0.876	0.056	1.412
H6	1.097	1.260	-0.893
H7	-1.097	-1.260	-0.893

	C1	S2	S3	H4	H5	H6	H7
C1		1.8022	1.8022	1.0859	1.0859	2.3584	2.3584
S2	1.8022		3.0638	2.4108	2.3391	1.3377	3.0834
S3	1.8022	3.0638		2.3391	2.4108	3.0834	1.3377
H4	1.0859	2.4108	2.3391		1.7546	2.6630	3.2638
H5	1.0859	2.3391	2.4108	1.7546		3.2638	2.6630
H6	2.3584	1.3377	3.0834	2.6630	3.2638		3.3402
H7	2.3584	3.0834	1.3377	3.2638	2.6630	3.3402

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.246	C1	S3	H7	96.246
S2	C1	S3	116.431	S2	C1	H4	110.725
S2	C1	H5	105.479	S3	C1	H4	105.479
S3	C1	H5	110.725	H4	C1	H5	107.790

All results from a given calculation for HSCH₂SH (Methanedithiol)

using model chemistry: B1B95/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	-0.190
2	S	-0.163
3	S	-0.163
4	H	0.147
5	H	0.147
6	H	0.111
7	H	0.111

	x	y	z	Total
	0.000	0.000	0.444	0.444
CHELPG
AIM
ESP

	x	y	z
x	6.136	0.153	0.000
y	0.153	9.336	0.000
z	0.000	0.000	6.525

<r²>	113.629
(<r²>)^1/2	10.660

All results from a given calculation for HSCH2SH (Methanedithiol)

using model chemistry: B1B95/Def2TZVPP

States and conformations

All results from a given calculation for HSCH₂SH (Methanedithiol)