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	hartrees
Energy at 0K	-832.408994
Energy at 298.15K
HF Energy	-832.408994
Nuclear repulsion energy	138.000227

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	235	226	14.30	25.99	0.66	0.80
2	A	283	272	29.00	16.36	0.67	0.80
3	A	606	583	6.09	19.86	0.19	0.31
4	A	889	856	6.59	20.18	0.65	0.79
5	A	1227	1182	1.37	27.07	0.72	0.84
6	A	1501	1446	6.40	19.60	0.75	0.86
7	A	2490	2399	5.99	134.19	0.19	0.31
8	A	3157	3041	3.06	86.01	0.10	0.19
9	B	238	230	64.64	6.70	0.75	0.86
10	B	706	680	49.25	6.86	0.75	0.86
11	B	727	700	1.44	8.84	0.75	0.86
12	B	1006	969	30.20	11.04	0.75	0.86
13	B	1280	1233	18.37	2.58	0.75	0.86
14	B	2490	2398	23.90	96.72	0.75	0.86
15	B	3232	3113	0.25	60.88	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.820
S2	0.000	1.582	-0.190
S3	0.000	-1.582	-0.190
H4	0.889	-0.052	1.446
H5	-0.889	0.052	1.446
H6	1.168	1.324	-0.863
H7	-1.168	-1.324	-0.863

	C1	S2	S3	H4	H5	H6	H7
C1		1.8772	1.8772	1.0890	1.0890	2.4390	2.4390
S2	1.8772		3.1649	2.4779	2.4103	1.3724	3.2039
S3	1.8772	3.1649		2.4103	2.4779	3.2039	1.3724
H4	1.0890	2.4779	2.4103		1.7821	2.7023	3.3439
H5	1.0890	2.4103	2.4779	1.7821		3.3439	2.7023
H6	2.4390	1.3724	3.2039	2.7023	3.3439		3.5313
H7	2.4390	3.2039	1.3724	3.3439	2.7023	3.5313

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.033	C1	S3	H7	96.033
S2	C1	S3	114.907	S2	C1	H4	110.473
S2	C1	H5	105.596	S3	C1	H4	105.596
S3	C1	H5	110.473	H4	C1	H5	109.808

All results from a given calculation for HSCH₂SH (Methanedithiol)

using model chemistry: HSEh1PBE/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	-0.933
2	S	0.049
3	S	0.049
4	H	0.303
5	H	0.303
6	H	0.114
7	H	0.114

	x	y	z	Total
	0.000	0.000	0.440	0.440
CHELPG
AIM
ESP

	x	y	z
x	5.012	-0.006	0.000
y	-0.006	7.680	0.000
z	0.000	0.000	4.787

<r²>	120.872
(<r²>)^1/2	10.994

All results from a given calculation for HSCH2SH (Methanedithiol)

using model chemistry: HSEh1PBE/3-21G

States and conformations

All results from a given calculation for HSCH₂SH (Methanedithiol)