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	hartrees
Energy at 0K	-876.089259
Energy at 298.15K	-876.095381
Nuclear repulsion energy	202.535453

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3071	2952	0.00
2	A_g	2709	2604	0.00
3	A_g	1481	1424	0.00
4	A_g	1318	1267	0.00
5	A_g	1105	1062	0.00
6	A_g	899	864	0.00
7	A_g	744	715	0.00
8	A_g	278	267	0.00
9	A_u	3147	3026	6.34
10	A_u	1118	1075	3.93
11	A_u	774	744	3.01
12	A_u	147	141	24.08
13	A_u	79	76	24.67
14	B_g	3124	3004	0.00
15	B_g	1292	1242	0.00
16	B_g	962	925	0.00
17	B_g	151	146	0.00
18	B_u	3080	2961	21.22
19	B_u	2709	2605	5.94
20	B_u	1484	1427	5.06
21	B_u	1233	1186	46.50
22	B_u	890	856	2.33
23	B_u	729	701	7.12
24	B_u	197	189	7.13

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.761	0.000
C2	0.000	-0.761	0.000
S3	1.736	-1.335	0.000
S4	-1.736	1.335	0.000
H5	1.464	-2.651	0.000
H6	-1.464	2.651	0.000
H7	-0.509	-1.140	0.890
H8	-0.509	-1.140	-0.890
H9	0.509	1.140	0.890
H10	0.509	1.140	-0.890

	C1	C2	S3	S4	H5	H6	H7	H8	H9	H10
C1		1.5222	2.7219	1.8286	3.7134	2.3911	2.1601	2.1601	1.0929	1.0929
C2	1.5222		1.8286	2.7219	2.3911	3.7134	1.0929	1.0929	2.1601	2.1601
S3	2.7219	1.8286		4.3804	1.3440	5.1123	2.4228	2.4228	2.9027	2.9027
S4	1.8286	2.7219	4.3804		5.1123	1.3440	2.9027	2.9027	2.4228	2.4228
H5	3.7134	2.3911	1.3440	5.1123		6.0578	2.6398	2.6398	4.0102	4.0102
H6	2.3911	3.7134	5.1123	1.3440	6.0578		4.0102	4.0102	2.6398	2.6398
H7	2.1601	1.0929	2.4228	2.9027	2.6398	4.0102		1.7796	2.4973	3.0665
H8	2.1601	1.0929	2.4228	2.9027	2.6398	4.0102	1.7796		3.0665	2.4973
H9	1.0929	2.1601	2.9027	2.4228	4.0102	2.6398	2.4973	3.0665		1.7796
H10	1.0929	2.1601	2.9027	2.4228	4.0102	2.6398	3.0665	2.4973	1.7796

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	108.295	C1	C2	H7	110.302
C1	C2	H8	110.302	C1	S4	H6	96.626
C2	C1	S4	108.295	C2	C1	H9	110.302
C2	C1	H10	110.302	C2	S3	H5	96.626
S3	C2	H7	109.458	S3	C2	H8	109.458
S4	C1	H9	109.458	S4	C1	H10	109.458
H7	C2	H8	109.010	H9	C1	H10	109.010

All results from a given calculation for CH₂SHCH₂SH (1,2-Ethanedithiol)

using model chemistry: B3PW91/6-31G(2df,p)

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	-0.265
2	C	-0.265
3	S	-0.261
4	S	-0.261
5	H	0.176
6	H	0.176
7	H	0.175
8	H	0.175
9	H	0.175
10	H	0.175

	x	y	z
x	9.771	-2.080	0.000
y	-2.080	9.349	0.000
z	0.000	0.000	6.590

<r²>	213.493
(<r²>)^1/2	14.611

All results from a given calculation for CH2SHCH2SH (1,2-Ethanedithiol)

using model chemistry: B3PW91/6-31G(2df,p)

States and conformations

All results from a given calculation for CH₂SHCH₂SH (1,2-Ethanedithiol)