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 wB97X-D/cc-pVTZ

	hartrees
Energy at 0K	-151.223638
Energy at 298.15K	-151.231619
HF Energy	-151.223638
Nuclear repulsion energy	83.419136

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 wB97X-D/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3526	3371	0.83
2	A₁	3072	2937	39.63
3	A₁	1668	1595	43.56
4	A₁	1493	1428	0.45
5	A₁	1109	1061	37.09
6	A₁	863	825	2.58
7	A₁	463	442	3.24
8	A₂	3614	3455	0.00
9	A₂	1410	1348	0.00
10	A₂	1085	1037	0.00
11	A₂	244	233	0.00
12	B₁	3611	3452	0.53
13	B₁	3115	2978	26.61
14	B₁	1374	1314	0.31
15	B₁	854	817	0.29
16	B₁	382	365	84.01
17	B₂	3528	3373	0.93
18	B₂	1659	1586	6.66
19	B₂	1408	1346	17.72
20	B₂	1104	1055	77.71
21	B₂	790	755	407.09

Unscaled Zero Point Vibrational Energy (zpe) 18185.3 cm^-1
Scaled (by 0.956) Zero Point Vibrational Energy (zpe) 17385.1 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 wB97X-D/cc-pVTZ

A	B	C
1.18618	0.30513	0.27623

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

Geometric Data calculated at wB97X-D/cc-pVTZ

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.539
N2	0.000	1.278	-0.180
N3	0.000	-1.278	-0.180
H4	0.879	0.000	1.182
H5	-0.879	0.000	1.182
H6	0.817	1.358	-0.768
H7	-0.817	1.358	-0.768
H8	-0.817	-1.358	-0.768
H9	0.817	-1.358	-0.768

Atom - Atom Distances (Å)

	C1	N2	N3	H4	H5	H6	H7	H8	H9
C1		1.4666	1.4666	1.0884	1.0884	2.0544	2.0544	2.0544	2.0544
N2	1.4666		2.5557	2.0639	2.0639	1.0094	1.0094	2.8212	2.8212
N3	1.4666	2.5557		2.0639	2.0639	2.8212	2.8212	1.0094	1.0094
H4	1.0884	2.0639	2.0639		1.7574	2.3770	2.9189	2.9189	2.3770
H5	1.0884	2.0639	2.0639	1.7574		2.9189	2.3770	2.3770	2.9189
H6	2.0544	1.0094	2.8212	2.3770	2.9189		1.6330	3.1689	2.7157
H7	2.0544	1.0094	2.8212	2.9189	2.3770	1.6330		2.7157	3.1689
H8	2.0544	2.8212	1.0094	2.9189	2.3770	3.1689	2.7157		1.6330
H9	2.0544	2.8212	1.0094	2.3770	2.9189	2.7157	3.1689	1.6330

picture of diaminomethane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	H6	110.793	C1	N2	H7	110.793
C1	N3	H8	110.793	C1	N3	H9	110.793
N2	C1	N3	121.223	N2	C1	H4	106.832
N2	C1	H5	106.832	N3	C1	H4	106.832
N3	C1	H5	106.832	H4	C1	H5	107.677
H6	N2	H7	107.975	H8	N3	H9	107.975

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.007
2	N	-0.312
3	N	-0.312
4	H	0.088
5	H	0.088
6	H	0.114
7	H	0.114
8	H	0.114
9	H	0.114

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	-1.808	1.808
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-16.725	0.000	0.000
y	0.000	-25.733	0.000
z	0.000	0.000	-18.174

Traceless
	x	y	z
x	5.228	0.000	0.000
y	0.000	-8.283	0.000
z	0.000	0.000	3.055

Polar
3z²-r²	6.110
x²-y²	9.008
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	4.371	0.000	0.000
y	0.000	4.775	0.000
z	0.000	0.000	4.428

<r²> (average value of r²) Å²

<r²>	53.418
(<r²>)^1/2	7.309

Conformer 2 (C2)

Jump to S1C1

Energy calculated at wB97X-D/cc-pVTZ

	hartrees
Energy at 0K	-151.221254
Energy at 298.15K	-151.229224
HF Energy	-151.221254
Nuclear repulsion energy	83.836894

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 wB97X-D/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3628	3469	0.88
2	A	3537	3381	0.35
3	A	2974	2843	102.61
4	A	1648	1575	2.16
5	A	1534	1466	0.50
6	A	1372	1311	2.00
7	A	1231	1177	5.52
8	A	990	946	6.67
9	A	865	827	160.43
10	A	491	470	0.32
11	A	289	276	22.22
12	B	3629	3469	2.28
13	B	3538	3382	0.08
14	B	2995	2863	84.07
15	B	1646	1574	74.19
16	B	1467	1402	27.85
17	B	1257	1202	13.17
18	B	1155	1105	29.38
19	B	989	945	19.43
20	B	832	795	139.99
21	B	265	253	68.29

Unscaled Zero Point Vibrational Energy (zpe) 18165.5 cm^-1
Scaled (by 0.956) Zero Point Vibrational Energy (zpe) 17366.2 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 wB97X-D/cc-pVTZ

A	B	C
1.23062	0.32077	0.27940

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

Geometric Data calculated at wB97X-D/cc-pVTZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.544
N2	0.000	1.172	-0.312
N3	0.000	-1.172	-0.312
H4	0.880	-0.077	1.197
H5	-0.880	0.077	1.197
H6	-0.029	2.023	0.231
H7	0.840	1.181	-0.875
H8	0.029	-2.023	0.231
H9	-0.840	-1.181	-0.875

Atom - Atom Distances (Å)

	C1	N2	N3	H4	H5	H6	H7	H8	H9
C1		1.4509	1.4509	1.0983	1.0983	2.0475	2.0283	2.0475	2.0283
N2	1.4509		2.3432	2.1467	2.0614	1.0101	1.0114	3.2406	2.5606
N3	1.4509	2.3432		2.0614	2.1467	3.2406	2.5606	1.0101	1.0114
H4	1.0983	2.1467	2.0614		1.7664	2.4838	2.4240	2.3337	2.9104
H5	1.0983	2.0614	2.1467	1.7664		2.3337	2.9104	2.4838	2.4240
H6	2.0475	1.0101	3.2406	2.4838	2.3337		1.6395	4.0468	3.4850
H7	2.0283	1.0114	2.5606	2.4240	2.9104	1.6395		3.4850	2.8982
H8	2.0475	3.2406	1.0101	2.3337	2.4838	4.0468	3.4850		1.6395
H9	2.0283	2.5606	1.0114	2.9104	2.4240	3.4850	2.8982	1.6395

picture of diaminomethane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	H6	111.344	C1	N2	H7	109.626
C1	N3	H8	111.344	C1	N3	H9	109.626
N2	C1	N3	107.705	N2	C1	H4	114.014
N2	C1	H5	107.117	N3	C1	H4	107.117
N3	C1	H5	114.014	H4	C1	H5	107.055
H6	N2	H7	108.398	H8	N3	H9	108.398

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.019
2	N	-0.317
3	N	-0.317
4	H	0.056
5	H	0.056
6	H	0.120
7	H	0.132
8	H	0.120
9	H	0.132

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	1.398	1.398
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-19.743	2.765	0.000
y	2.765	-16.649	0.000
z	0.000	0.000	-20.364

Traceless
	x	y	z
x	-1.236	2.765	0.000
y	2.765	3.404	0.000
z	0.000	0.000	-2.168

Polar
3z²-r²	-4.335
x²-y²	-3.094
xy	2.765
xz	0.000
yz	0.000

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

	x	y	z
x	4.039	0.064	0.000
y	0.064	5.135	0.000
z	0.000	0.000	4.446

<r²> (average value of r²) Å²

<r²>	52.627
(<r²>)^1/2	7.254

All results from a given calculation for NH₂CH₂NH₂ (diaminomethane)

using model chemistry: wB97X-D/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: wB97X-D/cc-pVTZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

All results from a given calculation for NH₂CH₂NH₂ (diaminomethane)