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	hartrees
Energy at 0K	-836.989159
Energy at 298.15K
HF Energy	-836.989159
Nuclear repulsion energy	141.062955

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	210	204	4.79	5.04	0.38	0.55
2	A	287	278	7.06	1.40	0.16	0.28
3	A	626	607	2.16	15.43	0.14	0.25
4	A	900	872	3.29	9.38	0.08	0.16
5	A	1205	1167	0.58	3.41	0.73	0.85
6	A	1452	1406	1.37	9.73	0.60	0.75
7	A	2669	2586	0.04	148.88	0.07	0.13
8	A	3074	2979	5.63	106.59	0.07	0.12
9	B	240	233	31.64	0.22	0.75	0.86
10	B	705	683	4.47	0.31	0.75	0.86
11	B	732	709	28.88	5.49	0.75	0.86
12	B	1007	976	16.11	1.11	0.75	0.86
13	B	1258	1219	25.81	0.06	0.75	0.86
14	B	2668	2585	0.42	53.03	0.75	0.86
15	B	3129	3031	1.68	57.45	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.772
S2	0.000	1.555	-0.179
S3	0.000	-1.555	-0.179
H4	0.878	-0.055	1.410
H5	-0.878	0.055	1.410
H6	1.132	1.324	-0.863
H7	-1.132	-1.324	-0.863

	C1	S2	S3	H4	H5	H6	H7
C1		1.8233	1.8233	1.0863	1.0863	2.3895	2.3895
S2	1.8233		3.1109	2.4265	2.3554	1.3431	3.1687
S3	1.8233	3.1109		2.3554	2.4265	3.1687	1.3431
H4	1.0863	2.4265	2.3554		1.7588	2.6708	3.2892
H5	1.0863	2.3554	2.4265	1.7588		3.2892	2.6708
H6	2.3895	1.3431	3.1687	2.6708	3.2892		3.4839
H7	2.3895	3.1687	1.3431	3.2892	2.6708	3.4839

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.816	C1	S3	H7	96.816
S2	C1	S3	117.099	S2	C1	H4	110.437
S2	C1	H5	105.272	S3	C1	H4	105.272
S3	C1	H5	110.437	H4	C1	H5	108.106

All results from a given calculation for HSCH₂SH (Methanedithiol)

using model chemistry: B3LYP/aug-cc-pVQZ

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	-0.772
2	S	0.045
3	S	0.045
4	H	0.342
5	H	0.342
6	H	-0.001
7	H	-0.001

	x	y	z	Total
	0.000	0.000	0.508	0.508
CHELPG
AIM
ESP

	x	y	z
x	7.490	0.412	0.000
y	0.412	11.001	0.000
z	0.000	0.000	7.966

<r²>	116.769
(<r²>)^1/2	10.806

All results from a given calculation for HSCH2SH (Methanedithiol)

using model chemistry: B3LYP/aug-cc-pVQZ

States and conformations

All results from a given calculation for HSCH₂SH (Methanedithiol)