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/6-31G*

	hartrees
Energy at 0K	-151.155622
Energy at 298.15K	-151.163670
HF Energy	-151.155622
Nuclear repulsion energy

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/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3519	3338	1.78
2	A₁	3096	2936	43.94
3	A₁	1714	1626	47.82
4	A₁	1517	1439	0.64
5	A₁	1133	1074	39.89
6	A₁	897	851	1.10
7	A₁	467	443	6.36
8	A₂	3613	3427	0.00
9	A₂	1428	1354	0.00
10	A₂	1098	1042	0.00
11	A₂	271	257	0.00
12	B₁	3611	3425	0.30
13	B₁	3146	2984	31.32
14	B₁	1396	1324	0.35
15	B₁	864	819	0.52
16	B₁	411	390	112.18
17	B₂	3521	3339	0.34
18	B₂	1705	1617	3.29
19	B₂	1426	1353	22.45
20	B₂	1120	1063	75.52
21	B₂	817	775	455.34

Unscaled Zero Point Vibrational Energy (zpe) 18383.9 cm^-1
Scaled (by 0.9485) Zero Point Vibrational Energy (zpe) 17437.2 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/6-31G*

A	B	C
1.18135	0.30354	0.27492

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

Geometric Data calculated at wB97X-D/6-31G*

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.537
N2	0.000	1.283	-0.179
N3	0.000	-1.283	-0.179
H4	0.882	0.000	1.182
H5	-0.882	0.000	1.182
H6	0.820	1.362	-0.771
H7	-0.820	1.362	-0.771
H8	-0.820	-1.362	-0.771
H9	0.820	-1.362	-0.771

Atom - Atom Distances (Å)

	C1	N2	N3	H4	H5	H6	H7	H8	H9
C1		1.4697	1.4697	1.0926	1.0926	2.0588	2.0588	2.0588	2.0588
N2	1.4697		2.5666	2.0680	2.0680	1.0141	1.0141	2.8321	2.8321
N3	1.4697	2.5666		2.0680	2.0680	2.8321	2.8321	1.0141	1.0141
H4	1.0926	2.0680	2.0680		1.7650	2.3815	2.9265	2.9265	2.3815
H5	1.0926	2.0680	2.0680	1.7650		2.9265	2.3815	2.3815	2.9265
H6	2.0588	1.0141	2.8321	2.3815	2.9265		1.6392	3.1795	2.7244
H7	2.0588	1.0141	2.8321	2.9265	2.3815	1.6392		2.7244	3.1795
H8	2.0588	2.8321	1.0141	2.9265	2.3815	3.1795	2.7244		1.6392
H9	2.0588	2.8321	1.0141	2.3815	2.9265	2.7244	3.1795	1.6392

picture of diaminomethane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	H6	110.635	C1	N2	H7	110.635
C1	N3	H8	110.635	C1	N3	H9	110.635
N2	C1	N3	121.661	N2	C1	H4	106.701
N2	C1	H5	106.701	N3	C1	H4	106.701
N3	C1	H5	106.701	H4	C1	H5	107.742
H6	N2	H7	107.851	H8	N3	H9	107.851

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.100
2	N	-0.731
3	N	-0.731
4	H	0.176
5	H	0.176
6	H	0.302
7	H	0.302
8	H	0.302
9	H	0.302

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	-2.123	2.123
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-16.511	0.000	0.000
y	0.000	-26.141	0.000
z	0.000	0.000	-17.654

Traceless
	x	y	z
x	5.387	0.000	0.000
y	0.000	-9.059	0.000
z	0.000	0.000	3.672

Polar
3z²-r²	7.344
x²-y²	9.630
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	3.882	0.000	0.000
y	0.000	3.762	0.000
z	0.000	0.000	3.608

<r²> (average value of r²) Å²

<r²>	53.519
(<r²>)^1/2	7.316

Conformer 2 (C2)

Jump to S1C1

Energy calculated at wB97X-D/6-31G*

	hartrees
Energy at 0K	-151.153082
Energy at 298.15K	-151.161145
HF Energy	-151.153082
Nuclear repulsion energy

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/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3632	3445	0.21
2	A	3534	3352	0.01
3	A	2975	2822	113.13
4	A	1692	1605	0.92
5	A	1567	1486	2.97
6	A	1392	1321	2.44
7	A	1248	1184	6.70
8	A	1006	954	9.34
9	A	906	859	187.79
10	A	496	470	0.00
11	A	322	305	31.23
12	B	3633	3446	0.52
13	B	3535	3353	1.38
14	B	2997	2843	111.20
15	B	1690	1603	85.55
16	B	1491	1414	34.65
17	B	1278	1212	18.58
18	B	1174	1114	19.44
19	B	1011	959	30.35
20	B	869	824	153.70
21	B	300	285	89.17

Unscaled Zero Point Vibrational Energy (zpe) 18373.4 cm^-1
Scaled (by 0.9485) Zero Point Vibrational Energy (zpe) 17427.2 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/6-31G*

A	B	C
1.21821	0.32156	0.27945

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

Geometric Data calculated at wB97X-D/6-31G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.545
N2	0.000	1.170	-0.314
N3	0.000	-1.170	-0.314
H4	0.883	-0.084	1.203
H5	-0.883	0.084	1.203
H6	-0.021	2.025	0.234
H7	0.845	1.171	-0.877
H8	0.021	-2.025	0.234
H9	-0.845	-1.171	-0.877

Atom - Atom Distances (Å)

	C1	N2	N3	H4	H5	H6	H7	H8	H9
C1		1.4520	1.4520	1.1039	1.1039	2.0487	2.0269	2.0487	2.0269
N2	1.4520		2.3409	2.1570	2.0640	1.0149	1.0158	3.2419	2.5520
N3	1.4520	2.3409		2.0640	2.1570	3.2419	2.5520	1.0149	1.0158
H4	1.1039	2.1570	2.0640		1.7739	2.4903	2.4290	2.3344	2.9143
H5	1.1039	2.0640	2.1570	1.7739		2.3344	2.9143	2.4903	2.4290
H6	2.0487	1.0149	3.2419	2.4903	2.3344		1.6471	4.0497	3.4821
H7	2.0269	1.0158	2.5520	2.4290	2.9143	1.6471		3.4821	2.8881
H8	2.0487	3.2419	1.0149	2.3344	2.4903	4.0497	3.4821		1.6471
H9	2.0269	2.5520	1.0158	2.9143	2.4290	3.4821	2.8881	1.6471

picture of diaminomethane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	H6	111.056	C1	N2	H7	109.158
C1	N3	H8	111.056	C1	N3	H9	109.158
N2	C1	N3	107.435	N2	C1	H4	114.431
N2	C1	H5	106.920	N3	C1	H4	106.920
N3	C1	H5	114.431	H4	C1	H5	106.922
H6	N2	H7	108.403	H8	N3	H9	108.403

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.039
2	N	-0.749
3	N	-0.749
4	H	0.136
5	H	0.136
6	H	0.312
7	H	0.321
8	H	0.312
9	H	0.321

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	1.530	1.530
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-19.551	3.303	0.000
y	3.303	-16.229	0.000
z	0.000	0.000	-20.181

Traceless
	x	y	z
x	-1.345	3.303	0.000
y	3.303	3.637	0.000
z	0.000	0.000	-2.291

Polar
3z²-r²	-4.583
x²-y²	-3.321
xy	3.303
xz	0.000
yz	0.000

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

	x	y	z
x	3.289	0.005	0.000
y	0.005	4.412	0.000
z	0.000	0.000	3.724

<r²> (average value of r²) Å²

<r²>	52.466
(<r²>)^1/2	7.243

All results from a given calculation for NH₂CH₂NH₂ (diaminomethane)

using model chemistry: wB97X-D/6-31G*

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/6-31G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

All results from a given calculation for NH₂CH₂NH₂ (diaminomethane)