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	hartrees
Energy at 0K	-27.683735
Energy at 298.15K
HF Energy	-27.683735
Nuclear repulsion energy	38.999602

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	252	228	6.33	8.20	0.57	0.73
2	A	312	282	19.27	5.46	0.57	0.73
3	A	696	628	5.70	23.21	0.15	0.26
4	A	979	885	4.07	6.34	0.44	0.61
5	A	1321	1194	0.91	15.86	0.70	0.83
6	A	1593	1439	0.57	12.55	0.73	0.85
7	A	2861	2585	2.01	145.11	0.16	0.27
8	A	3260	2945	20.80	99.52	0.12	0.21
9	B	264	239	43.07	0.51	0.75	0.86
10	B	772	697	0.65	2.11	0.75	0.86
11	B	844	763	27.92	15.70	0.75	0.86
12	B	1108	1001	33.09	4.62	0.75	0.86
13	B	1403	1267	39.21	0.20	0.75	0.86
14	B	2861	2584	5.67	104.80	0.75	0.86
15	B	3325	3004	5.50	70.96	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.781
S2	0.000	1.550	-0.180
S3	0.000	-1.550	-0.180
H4	0.874	-0.049	1.416
H5	-0.874	0.049	1.416
H6	1.114	1.319	-0.881
H7	-1.114	-1.319	-0.881

	C1	S2	S3	H4	H5	H6	H7
C1		1.8238	1.8238	1.0814	1.0814	2.3969	2.3969
S2	1.8238		3.0999	2.4226	2.3590	1.3368	3.1565
S3	1.8238	3.0999		2.3590	2.4226	3.1565	1.3368
H4	1.0814	2.4226	2.3590		1.7504	2.6849	3.2931
H5	1.0814	2.3590	2.4226	1.7504		3.2931	2.6849
H6	2.3969	1.3368	3.1565	2.6849	3.2931		3.4530
H7	2.3969	3.1565	1.3368	3.2931	2.6849	3.4530

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	97.445	C1	S3	H7	97.445
S2	C1	S3	116.389	S2	C1	H4	110.372
S2	C1	H5	105.723	S3	C1	H4	105.723
S3	C1	H5	110.372	H4	C1	H5	108.062

All results from a given calculation for HSCH₂SH (Methanedithiol)

using model chemistry: HF/CEP-121G*

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	-0.403
2	S	-0.140
3	S	-0.140
4	H	0.211
5	H	0.211
6	H	0.131
7	H	0.131

	x	y	z	Total
	0.000	0.000	0.459	0.459
CHELPG
AIM
ESP

	x	y	z
x	5.612	0.265	0.000
y	0.265	8.242	0.000
z	0.000	0.000	5.887

<r²>	65.525
(<r²>)^1/2	8.095

All results from a given calculation for HSCH2SH (Methanedithiol)

using model chemistry: HF/CEP-121G*

States and conformations

All results from a given calculation for HSCH₂SH (Methanedithiol)