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	hartrees
Energy at 0K	-836.836532
Energy at 298.15K
HF Energy	-836.836532
Nuclear repulsion energy	141.009387

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	228	220	10.02	12.54	0.65	0.79
2	A	295	284	15.08	9.05	0.66	0.79
3	A	638	615	2.52	13.38	0.17	0.29
4	A	900	867	5.11	7.33	0.38	0.55
5	A	1217	1172	1.94	13.17	0.66	0.79
6	A	1441	1387	2.47	12.77	0.73	0.84
7	A	2690	2591	0.37	145.23	0.16	0.27
8	A	3092	2977	8.18	102.53	0.09	0.16
9	B	257	247	42.69	3.00	0.75	0.86
10	B	707	681	4.05	0.60	0.75	0.86
11	B	749	721	41.36	8.40	0.75	0.86
12	B	1010	973	31.55	5.03	0.75	0.86
13	B	1272	1225	28.16	1.33	0.75	0.86
14	B	2690	2590	1.81	95.04	0.75	0.86
15	B	3149	3033	0.98	66.89	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.766
S2	0.000	1.557	-0.179
S3	0.000	-1.557	-0.179
H4	0.878	-0.055	1.410
H5	-0.878	0.055	1.410
H6	1.154	1.332	-0.838
H7	-1.154	-1.332	-0.838

	C1	S2	S3	H4	H5	H6	H7
C1		1.8214	1.8214	1.0901	1.0901	2.3835	2.3835
S2	1.8214		3.1133	2.4281	2.3560	1.3476	3.1798
S3	1.8214	3.1133		2.3560	2.4281	3.1798	1.3476
H4	1.0901	2.4281	2.3560		1.7595	2.6563	3.2885
H5	1.0901	2.3560	2.4281	1.7595		3.2885	2.6563
H6	2.3835	1.3476	3.1798	2.6563	3.2885		3.5250
H7	2.3835	3.1798	1.3476	3.2885	2.6563	3.5250

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.405	C1	S3	H7	96.405
S2	C1	S3	117.440	S2	C1	H4	110.485
S2	C1	H5	105.259	S3	C1	H4	105.259
S3	C1	H5	110.485	H4	C1	H5	107.622

All results from a given calculation for HSCH₂SH (Methanedithiol)

using model chemistry: B3PW91/6-311G**

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	-0.559
2	S	-0.022
3	S	-0.022
4	H	0.202
5	H	0.202
6	H	0.099
7	H	0.099

	x	y	z	Total
	0.000	0.000	0.438	0.438
CHELPG
AIM
ESP

	x	y	z
x	5.651	0.111	0.000
y	0.111	8.914	0.000
z	0.000	0.000	5.636

<r²>	116.973
(<r²>)^1/2	10.815

All results from a given calculation for HSCH2SH (Methanedithiol)

using model chemistry: B3PW91/6-311G**

States and conformations

All results from a given calculation for HSCH₂SH (Methanedithiol)