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	hartrees
Energy at 0K	-151.200986
Energy at 298.15K	-151.208943
HF Energy	-151.200986
Nuclear repulsion energy	83.213821

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3525	3378	1.15
2	A₁	3081	2953	34.84
3	A₁	1653	1584	42.60
4	A₁	1470	1409	0.72
5	A₁	1098	1052	33.59
6	A₁	845	810	5.95
7	A₁	454	435	1.76
8	A₂	3616	3465	0.00
9	A₂	1392	1334	0.00
10	A₂	1071	1026	0.00
11	A₂	249	239	0.00
12	B₁	3614	3463	2.27
13	B₁	3130	2999	24.36
14	B₁	1361	1304	0.33
15	B₁	848	813	0.07
16	B₁	380	364	80.25
17	B₂	3525	3378	3.27
18	B₂	1646	1577	9.25
19	B₂	1378	1320	17.89
20	B₂	1108	1062	96.66
21	B₂	763	731	368.50

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.549
N2	0.000	1.257	-0.184
N3	0.000	-1.257	-0.184
H4	0.881	0.000	1.203
H5	-0.881	0.000	1.203
H6	0.817	1.333	-0.782
H7	-0.817	1.333	-0.782
H8	-0.817	-1.333	-0.782
H9	0.817	-1.333	-0.782

	C1	N2	N3	H4	H5	H6	H7	H8	H9
C1		1.4548	1.4548	1.0975	1.0975	2.0531	2.0531	2.0531	2.0531
N2	1.4548		2.5139	2.0686	2.0686	1.0156	1.0156	2.7806	2.7806
N3	1.4548	2.5139		2.0686	2.0686	2.7806	2.7806	1.0156	1.0156
H4	1.0975	2.0686	2.0686		1.7623	2.3921	2.9328	2.9328	2.3921
H5	1.0975	2.0686	2.0686	1.7623		2.9328	2.3921	2.3921	2.9328
H6	2.0531	1.0156	2.7806	2.3921	2.9328		1.6336	3.1261	2.6654
H7	2.0531	1.0156	2.7806	2.9328	2.3921	1.6336		2.6654	3.1261
H8	2.0531	2.7806	1.0156	2.9328	2.3921	3.1261	2.6654		1.6336
H9	2.0531	2.7806	1.0156	2.3921	2.9328	2.6654	3.1261	1.6336

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	H6	111.179	C1	N2	H7	111.179
C1	N3	H8	111.179	C1	N3	H9	111.179
N2	C1	N3	119.541	N2	C1	H4	107.466
N2	C1	H5	107.466	N3	C1	H4	107.466
N3	C1	H5	107.466	H4	C1	H5	106.810
H6	N2	H7	107.080	H8	N3	H9	107.080

All results from a given calculation for NH₂CH₂NH₂ (diaminomethane)

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	0.831
2	N	-0.176
3	N	-0.176
4	H	-0.166
5	H	-0.166
6	H	-0.037
7	H	-0.037
8	H	-0.037
9	H	-0.037

<r²>	53.979
(<r²>)^1/2	7.347

All results from a given calculation for NH2CH2NH2 (diaminomethane)

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

All results from a given calculation for NH₂CH₂NH₂ (diaminomethane)