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 HF/daug-cc-pVTZ

	hartrees
Energy at 0K	-150.310377
Energy at 298.15K	-150.318484
HF Energy	-150.310377
Counterpoise corrected energy
CP Energy at 298.15K
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	83.953096

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 HF/daug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3718	3364	0.00
2	A₁	3195	2891	47.46
3	A₁	1797	1625	50.17
4	A₁	1621	1466	0.03
5	A₁	1159	1048	55.91
6	A₁	921	833	7.25
7	A₁	490	443	1.63
8	A₂	3800	3438	0.00
9	A₂	1511	1367	0.00
10	A₂	1143	1034	0.00
11	A₂	266	240	0.00
12	B₁	3799	3437	4.79
13	B₁	3232	2923	39.13
14	B₁	1478	1337	0.01
15	B₁	914	827	0.52
16	B₁	385	348	86.44
17	B₂	3719	3364	4.06
18	B₂	1790	1619	14.01
19	B₂	1514	1370	26.43
20	B₂	1166	1054	113.40
21	B₂	843	763	365.58

Unscaled Zero Point Vibrational Energy (zpe) 19229.8 cm^-1
Scaled (by 0.9046) Zero Point Vibrational Energy (zpe) 17395.3 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 HF/daug-cc-pVTZ

A	B	C
1.19925	0.30844	0.27911

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

Geometric Data calculated at HF/daug-cc-pVTZ

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.553
N2	0.000	1.244	-0.188
N3	0.000	-1.244	-0.188
H4	0.870	0.000	1.195
H5	-0.870	0.000	1.195
H6	0.808	1.334	-0.767
H7	-0.808	1.334	-0.767
H8	-0.808	-1.334	-0.767
H9	0.808	-1.334	-0.767

Atom - Atom Distances (Å)

	C1	N2	N3	H4	H5	H6	H7	H8	H9
C1		1.4477	1.4477	1.0816	1.0816	2.0432	2.0432	2.0432	2.0432
N2	1.4477		2.4875	2.0537	2.0537	0.9982	0.9982	2.7628	2.7628
N3	1.4477	2.4875		2.0537	2.0537	2.7628	2.7628	0.9982	0.9982
H4	1.0816	2.0537	2.0537		1.7400	2.3739	2.9063	2.9063	2.3739
H5	1.0816	2.0537	2.0537	1.7400		2.9063	2.3739	2.3739	2.9063
H6	2.0432	0.9982	2.7628	2.3739	2.9063		1.6158	3.1191	2.6679
H7	2.0432	0.9982	2.7628	2.9063	2.3739	1.6158		2.6679	3.1191
H8	2.0432	2.7628	0.9982	2.9063	2.3739	3.1191	2.6679		1.6158
H9	2.0432	2.7628	0.9982	2.3739	2.9063	2.6679	3.1191	1.6158

picture of diaminomethane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	H6	111.998	C1	N2	H7	111.998
C1	N3	H8	111.998	C1	N3	H9	111.998
N2	C1	N3	118.444	N2	C1	H4	107.700
N2	C1	H5	107.700	N3	C1	H4	107.700
N3	C1	H5	107.700	H4	C1	H5	107.094
H6	N2	H7	108.071	H8	N3	H9	108.071

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/daug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.706
2	N	-0.724
3	N	-0.724
4	H	0.780
5	H	0.780
6	H	0.149
7	H	0.149
8	H	0.149
9	H	0.149

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	-1.788	1.788
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-16.746	0.000	0.000
y	0.000	-26.218	0.000
z	0.000	0.000	-18.450

Traceless
	x	y	z
x	5.588	0.000	0.000
y	0.000	-8.620	0.000
z	0.000	0.000	3.032

Polar
3z²-r²	6.064
x²-y²	9.472
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	4.363	0.000	0.000
y	0.000	5.137	0.000
z	0.000	0.000	4.596

<r²> (average value of r²) Å²

<r²>	53.227
(<r²>)^1/2	7.296

Conformer 2 (C2)

Jump to S1C1

Energy calculated at HF/daug-cc-pVTZ

	hartrees
Energy at 0K	-150.309709
Energy at 298.15K	-150.317836
HF Energy	-150.309709
Counterpoise corrected energy
CP Energy at 298.15K
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	84.329228

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 HF/daug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3813	3450	3.71
2	A	3728	3372	1.73
3	A	3112	2815	109.41
4	A	1780	1610	3.03
5	A	1665	1506	0.68
6	A	1470	1329	2.58
7	A	1320	1194	10.96
8	A	1035	936	17.89
9	A	916	829	153.23
10	A	517	468	0.05
11	A	322	291	25.97
12	B	3815	3451	6.42
13	B	3729	3373	1.24
14	B	3124	2826	85.97
15	B	1774	1605	78.35
16	B	1590	1438	35.47
17	B	1347	1218	18.68
18	B	1211	1095	44.26
19	B	1062	961	24.92
20	B	888	804	137.25
21	B	289	262	64.76

Unscaled Zero Point Vibrational Energy (zpe) 19252.0 cm^-1
Scaled (by 0.9046) Zero Point Vibrational Energy (zpe) 17415.4 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 HF/daug-cc-pVTZ

A	B	C
1.25610	0.32214	0.28073

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

Geometric Data calculated at HF/daug-cc-pVTZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.539
N2	0.000	1.170	-0.308
N3	0.000	-1.170	-0.308
H4	0.873	-0.068	1.185
H5	-0.873	0.068	1.185
H6	-0.055	2.012	0.225
H7	0.823	1.199	-0.871
H8	0.055	-2.012	0.225
H9	-0.823	-1.199	-0.871

Atom - Atom Distances (Å)

	C1	N2	N3	H4	H5	H6	H7	H8	H9
C1		1.4443	1.4443	1.0884	1.0884	2.0366	2.0259	2.0366	2.0259
N2	1.4443		2.3406	2.1270	2.0503	0.9972	0.9981	3.2266	2.5710
N3	1.4443	2.3406		2.0503	2.1270	3.2266	2.5710	0.9972	0.9981
H4	1.0884	2.1270	2.0503		1.7521	2.4716	2.4159	2.3165	2.8955
H5	1.0884	2.0503	2.1270	1.7521		2.3165	2.8955	2.4716	2.4159
H6	2.0366	0.9972	3.2266	2.4716	2.3165		1.6226	4.0245	3.4787
H7	2.0259	0.9981	2.5710	2.4159	2.8955	1.6226		3.4787	2.9092
H8	2.0366	3.2266	0.9972	2.3165	2.4716	4.0245	3.4787		1.6226
H9	2.0259	2.5710	0.9981	2.8955	2.4159	3.4787	2.9092	1.6226

picture of diaminomethane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	H6	111.748	C1	N2	H7	110.763
C1	N3	H8	111.748	C1	N3	H9	110.763
N2	C1	N3	108.252	N2	C1	H4	113.497
N2	C1	H5	107.266	N3	C1	H4	107.266
N3	C1	H5	113.497	H4	C1	H5	107.197
H6	N2	H7	108.821	H8	N3	H9	108.821

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/daug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.750
2	N	-0.650
3	N	-0.650
4	H	0.663
5	H	0.663
6	H	0.172
7	H	0.191
8	H	0.172
9	H	0.191

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	1.482	1.482
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-20.109	2.823	0.000
y	2.823	-17.000	0.000
z	0.000	0.000	-20.551

Traceless
	x	y	z
x	-1.333	2.823	0.000
y	2.823	3.330	0.000
z	0.000	0.000	-1.996

Polar
3z²-r²	-3.992
x²-y²	-3.109
xy	2.823
xz	0.000
yz	0.000

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

	x	y	z
x	4.347	0.017	0.000
y	0.017	5.175	0.000
z	0.000	0.000	4.656

<r²> (average value of r²) Å²

<r²>	52.536
(<r²>)^1/2	7.248

All results from a given calculation for NH₂CH₂NH₂ (diaminomethane)

using model chemistry: HF/daug-cc-pVTZ

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: HF/daug-cc-pVTZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

All results from a given calculation for NH₂CH₂NH₂ (diaminomethane)