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	hartrees
Energy at 0K	-827.150707
Energy at 298.15K
HF Energy	-827.150707
Nuclear repulsion energy	139.260108

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	228	209	7.78	20.11	0.70	0.83
2	A	302	276	10.07	6.82	0.64	0.78
3	A	721	659	1.04	9.23	0.14	0.24
4	A	997	911	0.15	10.71	0.49	0.65
5	A	1314	1200	1.27	18.91	0.75	0.86
6	A	1604	1465	0.55	15.13	0.75	0.86
7	A	2881	2632	6.44	84.15	0.18	0.31
8	A	3239	2960	7.81	40.67	0.14	0.25
9	B	277	253	20.17	6.82	0.75	0.86
10	B	765	699	0.87	0.90	0.75	0.86
11	B	856	782	36.97	5.75	0.75	0.86
12	B	1123	1026	18.49	5.07	0.75	0.86
13	B	1367	1249	28.29	5.60	0.75	0.86
14	B	2881	2632	49.54	35.19	0.75	0.86
15	B	3351	3061	2.13	32.34	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.760
S2	0.000	1.578	-0.185
S3	0.000	-1.578	-0.185
H4	0.889	-0.051	1.423
H5	-0.889	0.051	1.423
H6	1.237	1.365	-0.737
H7	-1.237	-1.365	-0.737

	C1	S2	S3	H4	H5	H6	H7
C1		1.8399	1.8399	1.1102	1.1102	2.3739	2.3739
S2	1.8399		3.1565	2.4558	2.3895	1.3711	3.2401
S3	1.8399	3.1565		2.3895	2.4558	3.2401	1.3711
H4	1.1102	2.4558	2.3895		1.7819	2.6057	3.3035
H5	1.1102	2.3895	2.4558	1.7819		3.3035	2.6057
H6	2.3739	1.3711	3.2401	2.6057	3.3035		3.6847
H7	2.3739	3.2401	1.3711	3.3035	2.6057	3.6847

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	94.212	C1	S3	H7	94.212
S2	C1	S3	118.141	S2	C1	H4	110.242
S2	C1	H5	105.505	S3	C1	H4	105.505
S3	C1	H5	110.242	H4	C1	H5	106.742

All results from a given calculation for HSCH₂SH (Methanedithiol)

using model chemistry: PBEPBE/STO-3G

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	-0.304
2	S	0.078
3	S	0.078
4	H	0.084
5	H	0.084
6	H	-0.011
7	H	-0.011

	x	y	z	Total
	0.000	0.000	0.180	0.180
CHELPG
AIM
ESP

	x	y	z
x	2.788	0.176	0.000
y	0.176	4.015	0.000
z	0.000	0.000	2.131

<r²>	116.419
(<r²>)^1/2	10.790

All results from a given calculation for HSCH2SH (Methanedithiol)

using model chemistry: PBEPBE/STO-3G

States and conformations

All results from a given calculation for HSCH₂SH (Methanedithiol)