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	hartrees
Energy at 0K	-832.308794
Energy at 298.15K
HF Energy	-832.233881
Nuclear repulsion energy	136.908295

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	237	226	9.18	25.22	0.64	0.78
2	A	279	265	29.87	19.42	0.70	0.82
3	A	586	558	5.76	21.28	0.17	0.29
4	A	886	844	5.25	20.30	0.66	0.80
5	A	1227	1168	1.41	26.92	0.73	0.84
6	A	1521	1448	3.07	20.17	0.75	0.86
7	A	2477	2358	7.65	134.04	0.19	0.32
8	A	3168	3016	4.35	83.04	0.11	0.20
9	B	240	229	57.03	6.84	0.75	0.86
10	B	685	652	44.19	11.63	0.75	0.86
11	B	724	689	0.08	6.54	0.75	0.86
12	B	1006	957	28.41	11.16	0.75	0.86
13	B	1286	1224	24.12	1.87	0.75	0.86
14	B	2477	2358	28.57	97.94	0.75	0.86
15	B	3240	3085	0.00	59.89	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.827
S2	0.000	1.599	-0.191
S3	0.000	-1.599	-0.191
H4	0.889	-0.051	1.448
H5	-0.889	0.051	1.448
H6	1.164	1.341	-0.868
H7	-1.164	-1.341	-0.868

	C1	S2	S3	H4	H5	H6	H7
C1		1.8958	1.8958	1.0859	1.0859	2.4554	2.4554
S2	1.8958		3.1981	2.4905	2.4235	1.3714	3.2339
S3	1.8958	3.1981		2.4235	2.4905	3.2339	1.3714
H4	1.0859	2.4905	2.4235		1.7815	2.7168	3.3536
H5	1.0859	2.4235	2.4905	1.7815		3.3536	2.7168
H6	2.4554	1.3714	3.2339	2.7168	3.3536		3.5518
H7	2.4554	3.2339	1.3714	3.3536	2.7168	3.5518

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.114	C1	S3	H7	96.114
S2	C1	S3	115.016	S2	C1	H4	110.315
S2	C1	H5	105.502	S3	C1	H4	105.502
S3	C1	H5	110.315	H4	C1	H5	110.233

All results from a given calculation for HSCH₂SH (Methanedithiol)

using model chemistry: B2PLYP=FULL/3-21G

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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All results from a given calculation for HSCH2SH (Methanedithiol)

using model chemistry: B2PLYP=FULL/3-21G

States and conformations

All results from a given calculation for HSCH₂SH (Methanedithiol)