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	hartrees
Energy at 0K	-836.574362
Energy at 298.15K
HF Energy	-836.574362
Nuclear repulsion energy	142.056518

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	225	215	3.88	6.20	0.52	0.69
2	A	303	290	13.77	3.37	0.56	0.72
3	A	650	622	3.34	13.09	0.16	0.28
4	A	908	869	4.12	7.21	0.31	0.47
5	A	1199	1148	0.53	12.26	0.67	0.80
6	A	1445	1384	1.32	13.58	0.75	0.86
7	A	2720	2605	0.17	104.04	0.11	0.21
8	A	3100	2969	5.44	86.74	0.09	0.17
9	B	255	244	39.69	0.18	0.75	0.86
10	B	710	680	1.14	1.27	0.75	0.86
11	B	778	746	26.84	6.09	0.75	0.86
12	B	1005	963	19.34	4.73	0.75	0.86
13	B	1254	1201	26.43	1.67	0.75	0.86
14	B	2719	2604	0.29	73.50	0.75	0.86
15	B	3163	3029	0.91	60.12	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.775
S2	0.000	1.540	-0.177
S3	0.000	-1.540	-0.177
H4	0.881	-0.057	1.417
H5	-0.881	0.057	1.417
H6	1.099	1.268	-0.902
H7	-1.099	-1.268	-0.902

	C1	S2	S3	H4	H5	H6	H7
C1		1.8101	1.8101	1.0916	1.0916	2.3720	2.3720
S2	1.8101		3.0790	2.4221	2.3490	1.3440	3.1008
S3	1.8101	3.0790		2.3490	2.4221	3.1008	1.3440
H4	1.0916	2.4221	2.3490		1.7648	2.6798	3.2810
H5	1.0916	2.3490	2.4221	1.7648		3.2810	2.6798
H6	2.3720	1.3440	3.1008	2.6798	3.2810		3.3559
H7	2.3720	3.1008	1.3440	3.2810	2.6798	3.3559

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.413	C1	S3	H7	96.413
S2	C1	S3	116.531	S2	C1	H4	110.719
S2	C1	H5	105.400	S3	C1	H4	105.400
S3	C1	H5	110.719	H4	C1	H5	107.864

All results from a given calculation for HSCH₂SH (Methanedithiol)

using model chemistry: HSEh1PBE/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	-0.283
2	S	-0.242
3	S	-0.242
4	H	0.193
5	H	0.193
6	H	0.191
7	H	0.191

	x	y	z	Total
	0.000	0.000	0.444	0.444
CHELPG
AIM
ESP

	x	y	z
x	5.778	0.192	0.000
y	0.192	8.701	0.000
z	0.000	0.000	6.079

<r²>	114.537
(<r²>)^1/2	10.702

All results from a given calculation for HSCH2SH (Methanedithiol)

using model chemistry: HSEh1PBE/6-31G(2df,p)

States and conformations

All results from a given calculation for HSCH₂SH (Methanedithiol)