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	hartrees
Energy at 0K	-190.422933
Energy at 298.15K	-190.433189
Nuclear repulsion energy	131.849576

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3482	3347	0.00
2	A_g	3026	2908	0.00
3	A_g	1649	1585	0.00
4	A_g	1452	1396	0.00
5	A_g	1388	1334	0.00
6	A_g	1142	1098	0.00
7	A_g	1080	1038	0.00
8	A_g	866	832	0.00
9	A_g	459	441	0.00
10	A_u	3559	3421	0.10
11	A_u	3087	2967	74.40
12	A_u	1387	1334	3.02
13	A_u	1072	1031	0.27
14	A_u	757	728	1.03
15	A_u	282	271	97.18
16	A_u	149	144	0.04
17	B_g	3560	3422	0.00
18	B_g	3060	2941	0.00
19	B_g	1365	1312	0.00
20	B_g	1288	1239	0.00
21	B_g	942	906	0.00
22	B_g	322	310	0.00
23	B_u	3481	3346	2.60
24	B_u	3032	2914	97.56
25	B_u	1648	1584	34.53
26	B_u	1469	1412	0.53
27	B_u	1308	1257	33.19
28	B_u	1119	1075	16.07
29	B_u	903	868	343.76
30	B_u	259	249	17.68

Atom	x (Å)	y (Å)	z (Å)
C1	0.394	0.656	0.000
C2	-0.394	-0.656	0.000
N3	-0.394	1.878	0.000
N4	0.394	-1.878	0.000
H5	1.017	-1.873	0.808
H6	1.017	-1.873	-0.808
H7	-1.017	1.873	0.808
H8	-1.017	1.873	-0.808
H9	-1.060	-0.674	-0.879
H10	-1.060	-0.674	0.879
H11	1.060	0.674	-0.879
H12	1.060	0.674	0.879

	C1	C2	N3	N4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5295	1.4539	2.5335	2.7265	2.7265	2.0311	2.0311	2.1577	2.1577	1.1037	1.1037
C2	1.5295		2.5335	1.4539	2.0311	2.0311	2.7265	2.7265	1.1037	1.1037	2.1577	2.1577
N3	1.4539	2.5335		3.8374	4.0878	4.0878	1.0208	1.0208	2.7803	2.7803	2.0825	2.0825
N4	2.5335	1.4539	3.8374		1.0208	1.0208	4.0878	4.0878	2.0825	2.0825	2.7803	2.7803
H5	2.7265	2.0311	4.0878	1.0208		1.6162	4.2623	4.5584	2.9328	2.3997	3.0554	2.5480
H6	2.7265	2.0311	4.0878	1.0208	1.6162		4.5584	4.2623	2.3997	2.9328	2.5480	3.0554
H7	2.0311	2.7265	1.0208	4.0878	4.2623	4.5584		1.6162	3.0554	2.5480	2.9328	2.3997
H8	2.0311	2.7265	1.0208	4.0878	4.5584	4.2623	1.6162		2.5480	3.0554	2.3997	2.9328
H9	2.1577	1.1037	2.7803	2.0825	2.9328	2.3997	3.0554	2.5480		1.7589	2.5129	3.0673
H10	2.1577	1.1037	2.7803	2.0825	2.3997	2.9328	2.5480	3.0554	1.7589		3.0673	2.5129
H11	1.1037	2.1577	2.0825	2.7803	3.0554	2.5480	2.9328	2.3997	2.5129	3.0673		1.7589
H12	1.1037	2.1577	2.0825	2.7803	2.5480	3.0554	2.3997	2.9328	3.0673	2.5129	1.7589

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	116.227	C1	C2	H9	108.979
C1	C2	H10	108.979	C1	N3	H7	109.060
C1	N3	H8	109.060	C2	C1	N3	116.227
C2	C1	H11	108.979	C2	C1	H12	108.979
C2	N4	H5	109.060	C2	N4	H6	109.060
N3	C1	H11	108.245	N3	C1	H12	108.245
N4	C2	H9	108.245	N4	C2	H10	108.245
H5	N4	H6	104.676	H7	N3	H8	104.676
H9	C2	H10	105.654	H11	C1	H12	105.654

All results from a given calculation for C₂H₈N₂ (Ethylenediamine)

using model chemistry: B1B95/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	-0.003
2	C	-0.003
3	N	-0.196
4	N	-0.196
5	H	0.079
6	H	0.079
7	H	0.079
8	H	0.079
9	H	0.020
10	H	0.020
11	H	0.020
12	H	0.020

	x	y	z
x	5.653	-0.617	0.000
y	-0.617	5.926	0.000
z	0.000	0.000	5.452

<r²>	105.750
(<r²>)^1/2	10.284

All results from a given calculation for C2H8N2 (Ethylenediamine)

using model chemistry: B1B95/cc-pVDZ

States and conformations

All results from a given calculation for C₂H₈N₂ (Ethylenediamine)