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	hartrees
Energy at 0K	-151.083709
Energy at 298.15K	-151.091581
HF Energy	-151.083709
Counterpoise corrected energy
CP Energy at 298.15K
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	82.675100

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3402	3380	3.07
2	A₁	2978	2959	30.54
3	A₁	1609	1599	38.99
4	A₁	1431	1422	0.35
5	A₁	1054	1047	29.76
6	A₁	801	796	3.39
7	A₁	442	439	1.52
8	A₂	3486	3464	0.00
9	A₂	1350	1341	0.00
10	A₂	1040	1034	0.00
11	A₂	247	245	0.00
12	B₁	3484	3461	1.14
13	B₁	3019	2999	21.12
14	B₁	1322	1313	0.63
15	B₁	818	813	0.05
16	B₁	374	372	73.52
17	B₂	3402	3380	2.65
18	B₂	1597	1587	4.90
19	B₂	1336	1327	14.74
20	B₂	1032	1025	78.89
21	B₂	739	734	394.24

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.548
N2	0.000	1.270	-0.183
N3	0.000	-1.270	-0.183
H4	0.884	0.000	1.203
H5	-0.884	0.000	1.203
H6	0.822	1.344	-0.785
H7	-0.822	1.344	-0.785
H8	-0.822	-1.344	-0.785
H9	0.822	-1.344	-0.785

	C1	N2	N3	H4	H5	H6	H7	H8	H9
C1		1.4650	1.4650	1.0997	1.0997	2.0640	2.0640	2.0640	2.0640
N2	1.4650		2.5392	2.0767	2.0767	1.0216	1.0216	2.8054	2.8054
N3	1.4650	2.5392		2.0767	2.0767	2.8054	2.8054	1.0216	1.0216
H4	1.0997	2.0767	2.0767		1.7674	2.4006	2.9440	2.9440	2.4006
H5	1.0997	2.0767	2.0767	1.7674		2.9440	2.4006	2.4006	2.9440
H6	2.0640	1.0216	2.8054	2.4006	2.9440		1.6433	3.1510	2.6885
H7	2.0640	1.0216	2.8054	2.9440	2.4006	1.6433		2.6885	3.1510
H8	2.0640	2.8054	1.0216	2.9440	2.4006	3.1510	2.6885		1.6433
H9	2.0640	2.8054	1.0216	2.4006	2.9440	2.6885	3.1510	1.6433

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	H6	110.950	C1	N2	H7	110.950
C1	N3	H8	110.950	C1	N3	H9	110.950
N2	C1	N3	120.138	N2	C1	H4	107.277
N2	C1	H5	107.277	N3	C1	H4	107.277
N3	C1	H5	107.277	H4	C1	H5	106.945
H6	N2	H7	107.085	H8	N3	H9	107.085

All results from a given calculation for NH₂CH₂NH₂ (diaminomethane)

using model chemistry: PBEPBE/aug-cc-pVTZ

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	0.002
2	N	-0.372
3	N	-0.372
4	H	0.261
5	H	0.261
6	H	0.055
7	H	0.055
8	H	0.055
9	H	0.055

<r²>	54.796
(<r²>)^1/2	7.402

All results from a given calculation for NH2CH2NH2 (diaminomethane)

using model chemistry: PBEPBE/aug-cc-pVTZ

States and conformations

All results from a given calculation for NH₂CH₂NH₂ (diaminomethane)