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	hartrees
Energy at 0K	-836.934966
Energy at 298.15K
HF Energy	-836.934966
Nuclear repulsion energy	140.050531

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	214	207	4.93	5.38	0.40	0.57
2	A	285	277	7.93	1.57	0.22	0.37
3	A	621	603	2.68	16.36	0.14	0.25
4	A	884	858	3.40	10.14	0.08	0.16
5	A	1184	1149	0.48	3.63	0.72	0.83
6	A	1412	1371	1.01	9.60	0.61	0.76
7	A	2655	2577	0.12	153.02	0.07	0.13
8	A	3081	2990	6.59	107.49	0.07	0.13
9	B	236	229	33.92	0.18	0.75	0.86
10	B	697	676	3.46	0.34	0.75	0.86
11	B	728	706	34.72	6.26	0.75	0.86
12	B	990	960	14.51	1.35	0.75	0.86
13	B	1235	1198	28.94	0.08	0.75	0.86
14	B	2654	2576	0.98	55.70	0.75	0.86
15	B	3143	3050	1.72	59.45	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.781
S2	0.000	1.565	-0.181
S3	0.000	-1.565	-0.181
H4	0.886	-0.055	1.423
H5	-0.886	0.055	1.423
H6	1.142	1.324	-0.873
H7	-1.142	-1.324	-0.873

	C1	S2	S3	H4	H5	H6	H7
C1		1.8367	1.8367	1.0959	1.0959	2.4064	2.4064
S2	1.8367		3.1300	2.4458	2.3743	1.3569	3.1826
S3	1.8367	3.1300		2.3743	2.4458	3.1826	1.3569
H4	1.0959	2.4458	2.3743		1.7758	2.6902	3.3157
H5	1.0959	2.3743	2.4458	1.7758		3.3157	2.6902
H6	2.4064	1.3569	3.1826	2.6902	3.3157		3.4969
H7	2.4064	3.1826	1.3569	3.3157	2.6902	3.4969

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.636	C1	S3	H7	96.636
S2	C1	S3	116.872	S2	C1	H4	110.465
S2	C1	H5	105.306	S3	C1	H4	105.306
S3	C1	H5	110.465	H4	C1	H5	108.236

All results from a given calculation for HSCH₂SH (Methanedithiol)

using model chemistry: B3LYP/aug-cc-pVDZ

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	-0.009
2	S	0.193
3	S	0.193
4	H	-0.219
5	H	-0.219
6	H	0.031
7	H	0.031

	x	y	z	Total
	0.000	0.000	0.497	0.497
CHELPG
AIM
ESP

	x	y	z
x	7.326	0.385	0.000
y	0.385	10.944	0.000
z	0.000	0.000	7.819

<r²>	118.090
(<r²>)^1/2	10.867

All results from a given calculation for HSCH2SH (Methanedithiol)

using model chemistry: B3LYP/aug-cc-pVDZ

States and conformations

All results from a given calculation for HSCH₂SH (Methanedithiol)