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	hartrees
Energy at 0K	-836.766475
Energy at 298.15K
HF Energy	-836.766475
Nuclear repulsion energy	141.019239

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	233	223	6.62	11.23	0.60	0.75
2	A	302	289	20.51	7.52	0.64	0.78
3	A	643	615	3.57	14.22	0.20	0.34
4	A	914	875	4.76	10.94	0.50	0.67
5	A	1230	1177	1.53	22.98	0.67	0.80
6	A	1478	1414	3.14	17.34	0.74	0.85
7	A	2711	2594	4.99	121.25	0.17	0.29
8	A	3109	2974	8.10	94.63	0.11	0.20
9	B	259	248	48.02	1.15	0.75	0.86
10	B	721	690	3.04	1.47	0.75	0.86
11	B	759	726	34.11	9.35	0.75	0.86
12	B	1024	980	30.29	7.77	0.75	0.86
13	B	1291	1235	26.35	4.22	0.75	0.86
14	B	2711	2593	13.38	99.54	0.75	0.86
15	B	3169	3032	1.01	69.60	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.773
S2	0.000	1.555	-0.179
S3	0.000	-1.555	-0.179
H4	0.880	-0.057	1.419
H5	-0.880	0.057	1.419
H6	1.126	1.304	-0.875
H7	-1.126	-1.304	-0.875

	C1	S2	S3	H4	H5	H6	H7
C1		1.8231	1.8231	1.0928	1.0928	2.3846	2.3846
S2	1.8231		3.1092	2.4338	2.3604	1.3475	3.1505
S3	1.8231	3.1092		2.3604	2.4338	3.1505	1.3475
H4	1.0928	2.4338	2.3604		1.7633	2.6786	3.2929
H5	1.0928	2.3604	2.4338	1.7633		3.2929	2.6786
H6	2.3846	1.3475	3.1505	2.6786	3.2929		3.4463
H7	2.3846	3.1505	1.3475	3.2929	2.6786	3.4463

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.392	C1	S3	H7	96.392
S2	C1	S3	117.022	S2	C1	H4	110.657
S2	C1	H5	105.337	S3	C1	H4	105.337
S3	C1	H5	110.657	H4	C1	H5	107.562

All results from a given calculation for HSCH₂SH (Methanedithiol)

using model chemistry: B3PW91/6-31G*

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	-0.620
2	S	-0.057
3	S	-0.057
4	H	0.241
5	H	0.241
6	H	0.126
7	H	0.126

	x	y	z	Total
	0.000	0.000	0.436	0.436
CHELPG
AIM
ESP

	x	y	z
x	5.281	0.131	0.000
y	0.131	7.973	0.000
z	0.000	0.000	5.390

<r²>	116.408
(<r²>)^1/2	10.789

All results from a given calculation for HSCH2SH (Methanedithiol)

using model chemistry: B3PW91/6-31G*

States and conformations

All results from a given calculation for HSCH₂SH (Methanedithiol)