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	hartrees
Energy at 0K	-190.482138
Energy at 298.15K	-190.492442
Nuclear repulsion energy	131.752998

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3497	3351	0.00
2	A_g	3032	2905	0.00
3	A_g	1660	1590	0.00
4	A_g	1463	1402	0.00
5	A_g	1400	1342	0.00
6	A_g	1147	1099	0.00
7	A_g	1084	1039	0.00
8	A_g	871	835	0.00
9	A_g	465	446	0.00
10	A_u	3576	3427	0.00
11	A_u	3094	2965	72.58
12	A_u	1399	1341	2.71
13	A_u	1080	1035	0.27
14	A_u	763	731	1.13
15	A_u	287	275	97.70
16	A_u	152	146	0.23
17	B_g	3577	3428	0.00
18	B_g	3066	2939	0.00
19	B_g	1374	1317	0.00
20	B_g	1299	1245	0.00
21	B_g	951	911	0.00
22	B_g	324	311	0.00
23	B_u	3496	3351	1.88
24	B_u	3038	2911	95.88
25	B_u	1658	1589	36.32
26	B_u	1479	1417	0.81
27	B_u	1320	1265	30.88
28	B_u	1123	1076	16.44
29	B_u	908	870	352.51
30	B_u	270	258	17.06

Atom	x (Å)	y (Å)	z (Å)
C1	0.394	0.657	0.000
C2	-0.394	-0.657	0.000
N3	-0.394	1.879	0.000
N4	0.394	-1.879	0.000
H5	1.016	-1.878	0.809
H6	1.016	-1.878	-0.809
H7	-1.016	1.878	0.809
H8	-1.016	1.878	-0.809
H9	-1.061	-0.676	-0.880
H10	-1.061	-0.676	0.880
H11	1.061	0.676	-0.880
H12	1.061	0.676	0.880

	C1	C2	N3	N4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5315	1.4545	2.5358	2.7323	2.7323	2.0333	2.0333	2.1602	2.1602	1.1044	1.1044
C2	1.5315		2.5358	1.4545	2.0333	2.0333	2.7323	2.7323	1.1044	1.1044	2.1602	2.1602
N3	1.4545	2.5358		3.8400	4.0937	4.0937	1.0206	1.0206	2.7833	2.7833	2.0832	2.0832
N4	2.5358	1.4545	3.8400		1.0206	1.0206	4.0937	4.0937	2.0832	2.0832	2.7833	2.7833
H5	2.7323	2.0333	4.0937	1.0206		1.6180	4.2703	4.5666	2.9347	2.4010	3.0620	2.5550
H6	2.7323	2.0333	4.0937	1.0206	1.6180		4.5666	4.2703	2.4010	2.9347	2.5550	3.0620
H7	2.0333	2.7323	1.0206	4.0937	4.2703	4.5666		1.6180	3.0620	2.5550	2.9347	2.4010
H8	2.0333	2.7323	1.0206	4.0937	4.5666	4.2703	1.6180		2.5550	3.0620	2.4010	2.9347
H9	2.1602	1.1044	2.7833	2.0832	2.9347	2.4010	3.0620	2.5550		1.7599	2.5159	3.0703
H10	2.1602	1.1044	2.7833	2.0832	2.4010	2.9347	2.5550	3.0620	1.7599		3.0703	2.5159
H11	1.1044	2.1602	2.0832	2.7833	3.0620	2.5550	2.9347	2.4010	2.5159	3.0703		1.7599
H12	1.1044	2.1602	2.0832	2.7833	2.5550	3.0620	2.4010	2.9347	3.0703	2.5159	1.7599

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	116.233	C1	C2	H9	109.002
C1	C2	H10	109.002	C1	N3	H7	109.220
C1	N3	H8	109.220	C2	C1	N3	116.233
C2	C1	H11	109.002	C2	C1	H12	109.002
C2	N4	H5	109.220	C2	N4	H6	109.220
N3	C1	H11	108.220	N3	C1	H12	108.220
N4	C2	H9	108.220	N4	C2	H10	108.220
H5	N4	H6	104.878	H7	N3	H8	104.878
H9	C2	H10	105.651	H11	C1	H12	105.651

All results from a given calculation for C₂H₈N₂ (Ethylenediamine)

using model chemistry: mPW1PW91/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	-0.021
2	C	-0.021
3	N	-0.216
4	N	-0.216
5	H	0.085
6	H	0.085
7	H	0.085
8	H	0.085
9	H	0.033
10	H	0.033
11	H	0.033
12	H	0.033

	x	y	z
x	5.598	-0.608	0.000
y	-0.608	5.892	0.000
z	0.000	0.000	5.405

<r²>	105.929
(<r²>)^1/2	10.292

All results from a given calculation for C2H8N2 (Ethylenediamine)

using model chemistry: mPW1PW91/cc-pVDZ

States and conformations

All results from a given calculation for C₂H₈N₂ (Ethylenediamine)