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	hartrees
Energy at 0K	-836.562053
Energy at 298.15K
HF Energy	-836.562053
Nuclear repulsion energy	141.449655

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	232	222	6.82	10.74	0.61	0.76
2	A	304	290	19.67	7.26	0.63	0.77
3	A	650	620	3.71	13.81	0.21	0.34
4	A	913	872	4.90	10.54	0.49	0.66
5	A	1222	1166	1.21	21.76	0.67	0.80
6	A	1463	1396	3.11	16.95	0.74	0.85
7	A	2727	2602	2.14	121.30	0.15	0.26
8	A	3115	2973	6.93	96.57	0.10	0.19
9	B	256	245	47.80	1.01	0.75	0.86
10	B	719	686	1.57	2.01	0.75	0.86
11	B	773	738	31.95	8.82	0.75	0.86
12	B	1019	972	29.47	7.33	0.75	0.86
13	B	1281	1222	24.35	3.86	0.75	0.86
14	B	2727	2602	6.01	94.41	0.75	0.86
15	B	3179	3034	0.73	68.15	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.773
S2	0.000	1.549	-0.178
S3	0.000	-1.549	-0.178
H4	0.879	-0.057	1.418
H5	-0.879	0.057	1.418
H6	1.117	1.292	-0.883
H7	-1.117	-1.292	-0.883

	C1	S2	S3	H4	H5	H6	H7
C1		1.8175	1.8175	1.0919	1.0919	2.3784	2.3784
S2	1.8175		3.0976	2.4286	2.3553	1.3452	3.1325
S3	1.8175	3.0976		2.3553	2.4286	3.1325	1.3452
H4	1.0919	2.4286	2.3553		1.7617	2.6774	3.2867
H5	1.0919	2.3553	2.4286	1.7617		3.2867	2.6774
H6	2.3784	1.3452	3.1325	2.6774	3.2867		3.4151
H7	2.3784	3.1325	1.3452	3.2867	2.6774	3.4151

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.388	C1	S3	H7	96.388
S2	C1	S3	116.892	S2	C1	H4	110.693
S2	C1	H5	105.369	S3	C1	H4	105.369
S3	C1	H5	110.693	H4	C1	H5	107.563

All results from a given calculation for HSCH₂SH (Methanedithiol)

using model chemistry: HSEh1PBE/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	-0.552
2	S	-0.023
3	S	-0.023
4	H	0.205
5	H	0.205
6	H	0.094
7	H	0.094

	x	y	z	Total
	0.000	0.000	0.422	0.422
CHELPG
AIM
ESP

	x	y	z
x	5.298	0.134	0.000
y	0.134	7.941	0.000
z	0.000	0.000	5.449

<r²>	115.746
(<r²>)^1/2	10.759

All results from a given calculation for HSCH2SH (Methanedithiol)

using model chemistry: HSEh1PBE/6-31G**

States and conformations

All results from a given calculation for HSCH₂SH (Methanedithiol)