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	hartrees
Energy at 0K	-190.460063
Energy at 298.15K	-190.470345
Nuclear repulsion energy	131.473774

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3471	3349	0.00
2	A_g	3013	2907	0.00
3	A_g	1651	1593	0.00
4	A_g	1455	1404	0.00
5	A_g	1389	1341	0.00
6	A_g	1137	1097	0.00
7	A_g	1071	1034	0.00
8	A_g	865	834	0.00
9	A_g	461	445	0.00
10	A_u	3548	3424	0.06
11	A_u	3074	2966	74.21
12	A_u	1391	1342	2.84
13	A_u	1075	1038	0.25
14	A_u	760	733	1.15
15	A_u	287	277	96.90
16	A_u	151	145	0.22
17	B_g	3549	3425	0.00
18	B_g	3047	2940	0.00
19	B_g	1366	1319	0.00
20	B_g	1292	1246	0.00
21	B_g	947	914	0.00
22	B_g	324	313	0.00
23	B_u	3470	3348	2.62
24	B_u	3019	2913	97.65
25	B_u	1649	1591	34.96
26	B_u	1471	1420	0.71
27	B_u	1313	1267	30.29
28	B_u	1111	1072	14.70
29	B_u	902	870	351.94
30	B_u	268	259	16.82

Atom	x (Å)	y (Å)	z (Å)
C1	0.394	0.658	0.000
C2	-0.394	-0.658	0.000
N3	-0.394	1.884	0.000
N4	0.394	-1.884	0.000
H5	1.018	-1.882	0.810
H6	1.018	-1.882	-0.810
H7	-1.018	1.882	0.810
H8	-1.018	1.882	-0.810
H9	-1.062	-0.678	-0.881
H10	-1.062	-0.678	0.881
H11	1.062	0.678	-0.881
H12	1.062	0.678	0.881

	C1	C2	N3	N4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5349	1.4576	2.5425	2.7385	2.7385	2.0370	2.0370	2.1645	2.1645	1.1060	1.1060
C2	1.5349		2.5425	1.4576	2.0370	2.0370	2.7385	2.7385	1.1060	1.1060	2.1645	2.1645
N3	1.4576	2.5425		3.8499	4.1032	4.1032	1.0225	1.0225	2.7906	2.7906	2.0865	2.0865
N4	2.5425	1.4576	3.8499		1.0225	1.0225	4.1032	4.1032	2.0865	2.0865	2.7906	2.7906
H5	2.7385	2.0370	4.1032	1.0225		1.6202	4.2798	4.5762	2.9393	2.4050	3.0688	2.5616
H6	2.7385	2.0370	4.1032	1.0225	1.6202		4.5762	4.2798	2.4050	2.9393	2.5616	3.0688
H7	2.0370	2.7385	1.0225	4.1032	4.2798	4.5762		1.6202	3.0688	2.5616	2.9393	2.4050
H8	2.0370	2.7385	1.0225	4.1032	4.5762	4.2798	1.6202		2.5616	3.0688	2.4050	2.9393
H9	2.1645	1.1060	2.7906	2.0865	2.9393	2.4050	3.0688	2.5616		1.7626	2.5207	3.0758
H10	2.1645	1.1060	2.7906	2.0865	2.4050	2.9393	2.5616	3.0688	1.7626		3.0758	2.5207
H11	1.1060	2.1645	2.0865	2.7906	3.0688	2.5616	2.9393	2.4050	2.5207	3.0758		1.7626
H12	1.1060	2.1645	2.0865	2.7906	2.5616	3.0688	2.4050	2.9393	3.0758	2.5207	1.7626

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	116.317	C1	C2	H9	109.005
C1	C2	H10	109.005	C1	N3	H7	109.180
C1	N3	H8	109.180	C2	C1	N3	116.317
C2	C1	H11	109.005	C2	C1	H12	109.005
C2	N4	H5	109.180	C2	N4	H6	109.180
N3	C1	H11	108.172	N3	C1	H12	108.172
N4	C2	H9	108.172	N4	C2	H10	108.172
H5	N4	H6	104.799	H7	N3	H8	104.799
H9	C2	H10	105.650	H11	C1	H12	105.650

All results from a given calculation for C₂H₈N₂ (Ethylenediamine)

using model chemistry: B3PW91/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	-0.023
2	C	-0.023
3	N	-0.213
4	N	-0.213
5	H	0.086
6	H	0.086
7	H	0.086
8	H	0.086
9	H	0.032
10	H	0.032
11	H	0.032
12	H	0.032

	x	y	z
x	5.649	-0.616	0.000
y	-0.616	5.953	0.000
z	0.000	0.000	5.451

<r²>	106.368
(<r²>)^1/2	10.313

All results from a given calculation for C2H8N2 (Ethylenediamine)

using model chemistry: B3PW91/cc-pVDZ

States and conformations

All results from a given calculation for C₂H₈N₂ (Ethylenediamine)