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	hartrees
Energy at 0K	-151.045161
Energy at 298.15K	-151.053028
HF Energy	-151.045161
Counterpoise corrected energy
CP Energy at 298.15K
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	82.457101

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3393	3372	4.15
2	A₁	2986	2968	32.08
3	A₁	1594	1584	37.43
4	A₁	1408	1399	0.62
5	A₁	1055	1049	27.36
6	A₁	803	798	3.51
7	A₁	435	432	1.71
8	A₂	3483	3462	0.00
9	A₂	1339	1331	0.00
10	A₂	1037	1030	0.00
11	A₂	250	248	0.00
12	B₁	3481	3460	0.40
13	B₁	3033	3015	22.56
14	B₁	1312	1304	0.68
15	B₁	819	814	0.05
16	B₁	373	371	74.47
17	B₂	3393	3372	2.58
18	B₂	1584	1574	5.65
19	B₂	1321	1313	15.27
20	B₂	1046	1039	88.30
21	B₂	735	731	377.15

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.550
N2	0.000	1.272	-0.182
N3	0.000	-1.272	-0.182
H4	0.890	0.000	1.208
H5	-0.890	0.000	1.208
H6	0.823	1.342	-0.791
H7	-0.823	1.342	-0.791
H8	-0.823	-1.342	-0.791
H9	0.823	-1.342	-0.791

	C1	N2	N3	H4	H5	H6	H7	H8	H9
C1		1.4675	1.4675	1.1069	1.1069	2.0677	2.0677	2.0677	2.0677
N2	1.4675		2.5437	2.0839	2.0839	1.0262	1.0262	2.8068	2.8068
N3	1.4675	2.5437		2.0839	2.0839	2.8068	2.8068	1.0262	1.0262
H4	1.1069	2.0839	2.0839		1.7798	2.4085	2.9548	2.9548	2.4085
H5	1.1069	2.0839	2.0839	1.7798		2.9548	2.4085	2.4085	2.9548
H6	2.0677	1.0262	2.8068	2.4085	2.9548		1.6463	3.1480	2.6832
H7	2.0677	1.0262	2.8068	2.9548	2.4085	1.6463		2.6832	3.1480
H8	2.0677	2.8068	1.0262	2.9548	2.4085	3.1480	2.6832		1.6463
H9	2.0677	2.8068	1.0262	2.4085	2.9548	2.6832	3.1480	1.6463

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	H6	110.786	C1	N2	H7	110.786
C1	N3	H8	110.786	C1	N3	H9	110.786
N2	C1	N3	120.151	N2	C1	H4	107.257
N2	C1	H5	107.257	N3	C1	H4	107.257
N3	C1	H5	107.257	H4	C1	H5	107.020
H6	N2	H7	106.663	H8	N3	H9	106.663

All results from a given calculation for NH₂CH₂NH₂ (diaminomethane)

using model chemistry: PBEPBEultrafine/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	0.896
2	N	-0.095
3	N	-0.095
4	H	-0.232
5	H	-0.232
6	H	-0.060
7	H	-0.060
8	H	-0.060
9	H	-0.060

<r²>	55.015
(<r²>)^1/2	7.417

All results from a given calculation for NH2CH2NH2 (diaminomethane)

using model chemistry: PBEPBEultrafine/aug-cc-pVDZ

States and conformations

All results from a given calculation for NH₂CH₂NH₂ (diaminomethane)