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	hartrees
Energy at 0K	-150.169647
Energy at 298.15K	-150.177505
HF Energy	-150.169647
Counterpoise corrected energy
CP Energy at 298.15K
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	81.512205

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3277	3247	17.67
2	A₁	3001	2974	35.62
3	A₁	1680	1664	26.19
4	A₁	1474	1461	3.14
5	A₁	1045	1036	35.24
6	A₁	712	705	4.72
7	A₁	429	425	5.59
8	A₂	3380	3350	0.00
9	A₂	1384	1371	0.00
10	A₂	1069	1059	0.00
11	A₂	286	283	0.00
12	B₁	3381	3350	9.39
13	B₁	3051	3023	22.96
14	B₁	1340	1327	1.43
15	B₁	810	803	0.09
16	B₁	446	442	114.60
17	B₂	3276	3246	2.35
18	B₂	1665	1650	0.28
19	B₂	1359	1347	3.14
20	B₂	1016	1007	20.06
21	B₂	582	577	573.57

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.552
N2	0.000	1.292	-0.184
N3	0.000	-1.292	-0.184
H4	0.891	0.000	1.202
H5	-0.891	0.000	1.202
H6	0.841	1.380	-0.783
H7	-0.841	1.380	-0.783
H8	-0.841	-1.380	-0.783
H9	0.841	-1.380	-0.783

	C1	N2	N3	H4	H5	H6	H7	H8	H9
C1		1.4869	1.4869	1.1031	1.1031	2.0966	2.0966	2.0966	2.0966
N2	1.4869		2.5836	2.0941	2.0941	1.0365	1.0365	2.8649	2.8649
N3	1.4869	2.5836		2.0941	2.0941	2.8649	2.8649	1.0365	1.0365
H4	1.1031	2.0941	2.0941		1.7818	2.4187	2.9746	2.9746	2.4187
H5	1.1031	2.0941	2.0941	1.7818		2.9746	2.4187	2.4187	2.9746
H6	2.0966	1.0365	2.8649	2.4187	2.9746		1.6827	3.2333	2.7609
H7	2.0966	1.0365	2.8649	2.9746	2.4187	1.6827		2.7609	3.2333
H8	2.0966	2.8649	1.0365	2.9746	2.4187	3.2333	2.7609		1.6827
H9	2.0966	2.8649	1.0365	2.4187	2.9746	2.7609	3.2333	1.6827

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	H6	111.121	C1	N2	H7	111.121
C1	N3	H8	111.121	C1	N3	H9	111.121
N2	C1	N3	120.644	N2	C1	H4	106.975
N2	C1	H5	106.975	N3	C1	H4	106.975
N3	C1	H5	106.975	H4	C1	H5	107.732
H6	N2	H7	108.533	H8	N3	H9	108.533

All results from a given calculation for NH₂CH₂NH₂ (diaminomethane)

using model chemistry: PBEPBE/3-21G

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	-0.199
2	N	-0.635
3	N	-0.635
4	H	0.228
5	H	0.228
6	H	0.254
7	H	0.254
8	H	0.254
9	H	0.254

<r²>	55.508
(<r²>)^1/2	7.450

All results from a given calculation for NH2CH2NH2 (diaminomethane)

using model chemistry: PBEPBE/3-21G

States and conformations

All results from a given calculation for NH₂CH₂NH₂ (diaminomethane)