CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2V	¹A₁
1	2	no	C2	¹A

Conformer 1 (C2V)

Jump to S1C2

Energy calculated at B3LYP/Def2TZVPP

	hartrees
Energy at 0K	-151.283354
Energy at 298.15K	-151.291299
HF Energy	-151.283354
Counterpoise corrected energy
CP Energy at 298.15K
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	83.118812

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at B3LYP/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3490	3359	0.95
2	A₁	3049	2935	36.73
3	A₁	1665	1602	41.25
4	A₁	1490	1434	0.15
5	A₁	1082	1042	37.63
6	A₁	833	802	3.57
7	A₁	456	439	2.43
8	A₂	3572	3438	0.00
9	A₂	1398	1345	0.00
10	A₂	1072	1032	0.00
11	A₂	253	243	0.00
12	B₁	3570	3437	0.69
13	B₁	3087	2972	26.42
14	B₁	1365	1314	0.12
15	B₁	847	816	0.12
16	B₁	383	369	80.11
17	B₂	3490	3360	1.25
18	B₂	1653	1591	5.31
19	B₂	1393	1341	16.72
20	B₂	1059	1019	80.26
21	B₂	764	736	422.19

Unscaled Zero Point Vibrational Energy (zpe) 17985.5 cm^-1
Scaled (by 0.9626) Zero Point Vibrational Energy (zpe) 17312.9 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at B3LYP/Def2TZVPP

A	B	C
1.19034	0.30088	0.27316

See section I.F.4 to change rotational constant units

Geometric Data calculated at B3LYP/Def2TZVPP

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.539
N2	0.000	1.283	-0.181
N3	0.000	-1.283	-0.181
H4	0.879	0.000	1.182
H5	-0.879	0.000	1.182
H6	0.818	1.372	-0.768
H7	-0.818	1.372	-0.768
H8	-0.818	-1.372	-0.768
H9	0.818	-1.372	-0.768

Atom - Atom Distances (Å)

	C1	N2	N3	H4	H5	H6	H7	H8	H9
C1		1.4710	1.4710	1.0889	1.0889	2.0643	2.0643	2.0643	2.0643
N2	1.4710		2.5652	2.0675	2.0675	1.0108	1.0108	2.8396	2.8396
N3	1.4710	2.5652		2.0675	2.0675	2.8396	2.8396	1.0108	1.0108
H4	1.0889	2.0675	2.0675		1.7589	2.3847	2.9265	2.9265	2.3847
H5	1.0889	2.0675	2.0675	1.7589		2.9265	2.3847	2.3847	2.9265
H6	2.0643	1.0108	2.8396	2.3847	2.9265		1.6362	3.1956	2.7449
H7	2.0643	1.0108	2.8396	2.9265	2.3847	1.6362		2.7449	3.1956
H8	2.0643	2.8396	1.0108	2.9265	2.3847	3.1956	2.7449		1.6362
H9	2.0643	2.8396	1.0108	2.3847	2.9265	2.7449	3.1956	1.6362

picture of diaminomethane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	H6	111.209	C1	N2	H7	111.209
C1	N3	H8	111.209	C1	N3	H9	111.209
N2	C1	N3	121.372	N2	C1	H4	106.780
N2	C1	H5	106.780	N3	C1	H4	106.780
N3	C1	H5	106.780	H4	C1	H5	107.733
H6	N2	H7	108.056	H8	N3	H9	108.056

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	0.019
2	N	-0.319
3	N	-0.319
4	H	0.090
5	H	0.090
6	H	0.110
7	H	0.110
8	H	0.110
9	H	0.110

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	-1.789	1.789
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-17.056	0.000	0.000
y	0.000	-26.082	0.000
z	0.000	0.000	-18.662

Traceless
	x	y	z
x	5.316	0.000	0.000
y	0.000	-8.222	0.000
z	0.000	0.000	2.907

Polar
3z²-r²	5.814
x²-y²	9.025
xy	0.000
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	4.518	0.000	0.000
y	0.000	5.183	0.000
z	0.000	0.000	4.622

<r²> (average value of r²) Å²

<r²>	54.133
(<r²>)^1/2	7.357

Conformer 2 (C2)

Jump to S1C1

Energy calculated at B3LYP/Def2TZVPP

	hartrees
Energy at 0K	-151.281436
Energy at 298.15K	-151.289375
HF Energy	-151.281436
Counterpoise corrected energy
CP Energy at 298.15K
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	83.591904

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at B3LYP/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3586	3452	0.68
2	A	3498	3368	0.36
3	A	2946	2836	107.27
4	A	1641	1580	1.59
5	A	1539	1481	0.69
6	A	1362	1311	2.82
7	A	1211	1166	4.27
8	A	965	929	4.96
9	A	846	815	165.97
10	A	489	470	0.77
11	A	292	282	20.09
12	B	3587	3453	2.27
13	B	3499	3368	0.08
14	B	2959	2849	87.07
15	B	1638	1576	67.07
16	B	1455	1401	31.94
17	B	1251	1204	12.75
18	B	1126	1083	32.21
19	B	977	941	15.71
20	B	815	784	148.12
21	B	266	256	68.97

Unscaled Zero Point Vibrational Energy (zpe) 17973.6 cm^-1
Scaled (by 0.9626) Zero Point Vibrational Energy (zpe) 17301.4 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at B3LYP/Def2TZVPP

A	B	C
1.22849	0.31782	0.27726

See section I.F.4 to change rotational constant units

Geometric Data calculated at B3LYP/Def2TZVPP

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.545
N2	0.000	1.177	-0.311
N3	0.000	-1.177	-0.311
H4	0.880	-0.079	1.200
H5	-0.880	0.079	1.200
H6	-0.038	2.033	0.227
H7	0.836	1.194	-0.883
H8	0.038	-2.033	0.227
H9	-0.836	-1.194	-0.883

Atom - Atom Distances (Å)

	C1	N2	N3	H4	H5	H6	H7	H8	H9
C1		1.4559	1.4559	1.0992	1.0992	2.0582	2.0409	2.0582	2.0409
N2	1.4559		2.3547	2.1530	2.0644	1.0118	1.0131	3.2556	2.5786
N3	1.4559	2.3547		2.0644	2.1530	3.2556	2.5786	1.0118	1.0131
H4	1.0992	2.1530	2.0644		1.7662	2.5001	2.4418	2.3389	2.9196
H5	1.0992	2.0644	2.1530	1.7662		2.3389	2.9196	2.5001	2.4418
H6	2.0582	1.0118	3.2556	2.5001	2.3389		1.6437	4.0670	3.5048
H7	2.0409	1.0131	2.5786	2.4418	2.9196	1.6437		3.5048	2.9150
H8	2.0582	3.2556	1.0118	2.3389	2.5001	4.0670	3.5048		1.6437
H9	2.0409	2.5786	1.0131	2.9196	2.4418	3.5048	2.9150	1.6437

picture of diaminomethane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	H6	111.776	C1	N2	H7	110.212
C1	N3	H8	111.776	C1	N3	H9	110.212
N2	C1	N3	107.937	N2	C1	H4	114.118
N2	C1	H5	106.971	N3	C1	H4	106.971
N3	C1	H5	114.118	H4	C1	H5	106.913
H6	N2	H7	108.537	H8	N3	H9	108.537

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	0.031
2	N	-0.344
3	N	-0.344
4	H	0.077
5	H	0.077
6	H	0.117
7	H	0.135
8	H	0.117
9	H	0.135

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	1.405	1.405
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-20.150	2.688	0.000
y	2.688	-16.949	0.000
z	0.000	0.000	-20.883

Traceless
	x	y	z
x	-1.234	2.688	0.000
y	2.688	3.568	0.000
z	0.000	0.000	-2.334

Polar
3z²-r²	-4.667
x²-y²	-3.201
xy	2.688
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	4.260	0.040	0.000
y	0.040	5.477	0.000
z	0.000	0.000	4.694

<r²> (average value of r²) Å²

<r²>	53.214
(<r²>)^1/2	7.295

All results from a given calculation for NH₂CH₂NH₂ (diaminomethane)

using model chemistry: B3LYP/Def2TZVPP

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for NH2CH2NH2 (diaminomethane)

using model chemistry: B3LYP/Def2TZVPP

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

All results from a given calculation for NH₂CH₂NH₂ (diaminomethane)