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	hartrees
Energy at 0K	-876.239158
Energy at 298.15K	-876.245284
Nuclear repulsion energy	202.029538

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3088	2959	0.00
2	A_g	2707	2594	0.00
3	A_g	1471	1410	0.00
4	A_g	1319	1264	0.00
5	A_g	1117	1070	0.00
6	A_g	899	861	0.00
7	A_g	746	715	0.00
8	A_g	282	270	0.00
9	A_u	3167	3035	4.23
10	A_u	1117	1071	4.25
11	A_u	772	740	2.83
12	A_u	142	136	17.59
13	A_u	78	75	23.37
14	B_g	3145	3014	0.00
15	B_g	1289	1235	0.00
16	B_g	962	922	0.00
17	B_g	143	137	0.00
18	B_u	3096	2967	21.76
19	B_u	2707	2594	3.23
20	B_u	1469	1408	7.16
21	B_u	1225	1174	36.24
22	B_u	884	847	1.22
23	B_u	731	700	8.54
24	B_u	199	191	6.82

Atom	x (Å)	y (Å)	z (Å)
C1	0.485	0.584	0.000
C2	-0.485	-0.584	0.000
S3	0.485	-2.142	0.000
S4	-0.485	2.142	0.000
H5	-0.574	-2.984	0.000
H6	0.574	2.984	0.000
H7	-1.119	-0.552	0.893
H8	-1.119	-0.552	-0.893
H9	1.119	0.552	0.893
H10	1.119	0.552	-0.893

	C1	C2	S3	S4	H5	H6	H7	H8	H9	H10
C1		1.5182	2.7254	1.8356	3.7217	2.4021	2.1587	2.1587	1.0956	1.0956
C2	1.5182		1.8356	2.7254	2.4021	3.7217	1.0956	1.0956	2.1587	2.1587
S3	2.7254	1.8356		4.3920	1.3534	5.1266	2.4288	2.4288	2.9076	2.9076
S4	1.8356	2.7254	4.3920		5.1266	1.3534	2.9076	2.9076	2.4288	2.4288
H5	3.7217	2.4021	1.3534	5.1266		6.0776	2.6479	2.6479	4.0206	4.0206
H6	2.4021	3.7217	5.1266	1.3534	6.0776		4.0206	4.0206	2.6479	2.6479
H7	2.1587	1.0956	2.4288	2.9076	2.6479	4.0206		1.7866	2.4948	3.0685
H8	2.1587	1.0956	2.4288	2.9076	2.6479	4.0206	1.7866		3.0685	2.4948
H9	1.0956	2.1587	2.9076	2.4288	4.0206	2.6479	2.4948	3.0685		1.7866
H10	1.0956	2.1587	2.9076	2.4288	4.0206	2.6479	3.0685	2.4948	1.7866

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	108.340	C1	C2	H7	110.316
C1	C2	H8	110.316	C1	S4	H6	96.573
C2	C1	S4	108.340	C2	C1	H9	110.316
C2	C1	H10	110.316	C2	S3	H5	96.573
S3	C2	H7	109.301	S3	C2	H8	109.301
S4	C1	H9	109.301	S4	C1	H10	109.301
H7	C2	H8	109.245	H9	C1	H10	109.245

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

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	0.167
2	C	0.167
3	S	0.102
4	S	0.102
5	H	0.112
6	H	0.112
7	H	-0.191
8	H	-0.191
9	H	-0.191
10	H	-0.191

	x	y	z
x	9.140	-0.734	0.000
y	-0.734	13.506	0.000
z	0.000	0.000	8.592

<r²>	214.858
(<r²>)^1/2	14.658

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

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