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	hartrees
Energy at 0K	-836.559798
Energy at 298.15K
HF Energy	-836.395461
Nuclear repulsion energy	141.511452

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	216	4.20	6.32	0.52	0.69
2	A	300	287	13.10	3.55	0.55	0.71
3	A	641	613	3.55	14.65	0.16	0.27
4	A	912	871	3.95	7.02	0.33	0.50
5	A	1211	1157	0.62	12.05	0.68	0.81
6	A	1468	1402	0.65	13.69	0.75	0.86
7	A	2728	2605	0.16	102.01	0.12	0.22
8	A	3114	2974	5.71	82.23	0.10	0.18
9	B	252	240	38.31	0.21	0.75	0.86
10	B	718	686	1.39	0.89	0.75	0.86
11	B	766	731	26.44	7.42	0.75	0.86
12	B	1014	969	18.99	4.80	0.75	0.86
13	B	1269	1211	28.99	1.22	0.75	0.86
14	B	2728	2605	0.28	71.60	0.75	0.86
15	B	3176	3033	0.77	57.70	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.780
S2	0.000	1.547	-0.179
S3	0.000	-1.547	-0.179
H4	0.880	-0.055	1.419
H5	-0.880	0.055	1.419
H6	1.100	1.277	-0.897
H7	-1.100	-1.277	-0.897

	C1	S2	S3	H4	H5	H6	H7
C1		1.8201	1.8201	1.0892	1.0892	2.3779	2.3779
S2	1.8201		3.0937	2.4281	2.3567	1.3410	3.1144
S3	1.8201	3.0937		2.3567	2.4281	3.1144	1.3410
H4	1.0892	2.4281	2.3567		1.7642	2.6813	3.2833
H5	1.0892	2.3567	2.4281	1.7642		3.2833	2.6813
H6	2.3779	1.3410	3.1144	2.6813	3.2833		3.3705
H7	2.3779	3.1144	1.3410	3.2833	2.6813	3.3705

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.390	C1	S3	H7	96.390
S2	C1	S3	116.398	S2	C1	H4	110.623
S2	C1	H5	105.431	S3	C1	H4	105.431
S3	C1	H5	110.623	H4	C1	H5	108.159

All results from a given calculation for HSCH₂SH (Methanedithiol)

using model chemistry: B2PLYP/6-31G(2df,p)

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	-0.239
2	S	-0.235
3	S	-0.235
4	H	0.175
5	H	0.175
6	H	0.179
7	H	0.179

	x	y	z	Total
	0.000	0.000	0.435	0.435
CHELPG
AIM
ESP

	x	y	z
x	5.729	0.185	0.000
y	0.185	8.647	0.000
z	0.000	0.000	6.025

<r²>	115.532
(<r²>)^1/2	10.749

All results from a given calculation for HSCH2SH (Methanedithiol)

using model chemistry: B2PLYP/6-31G(2df,p)

States and conformations

All results from a given calculation for HSCH₂SH (Methanedithiol)