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 B97D3/6-31+G**

	hartrees
Energy at 0K	-151.137810
Energy at 298.15K	-151.145741
HF Energy	-151.137810
Nuclear repulsion energy	82.581304

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 B97D3/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3430	3371	3.66
2	A₁	3011	2959	41.22
3	A₁	1647	1618	60.87
4	A₁	1459	1434	0.13
5	A₁	1057	1039	38.14
6	A₁	816	802	4.43
7	A₁	451	443	2.59
8	A₂	3530	3469	0.00
9	A₂	1370	1346	0.00
10	A₂	1054	1036	0.00
11	A₂	266	261	0.00
12	B₁	3529	3468	0.29
13	B₁	3062	3009	32.04
14	B₁	1343	1320	0.10
15	B₁	833	818	0.41
16	B₁	397	390	97.63
17	B₂	3430	3371	0.44
18	B₂	1635	1607	2.45
19	B₂	1364	1340	23.37
20	B₂	1022	1004	100.20
21	B₂	749	736	460.57

Unscaled Zero Point Vibrational Energy (zpe) 17726.6 cm^-1
Scaled (by 0.9828) Zero Point Vibrational Energy (zpe) 17421.7 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 B97D3/6-31+G**

A	B	C
1.17899	0.29653	0.26955

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

Geometric Data calculated at B97D3/6-31+G**

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.552
N2	0.000	1.271	-0.184
N3	0.000	-1.271	-0.184
H4	0.885	0.000	1.203
H5	-0.885	0.000	1.203
H6	0.822	1.345	-0.784
H7	-0.822	1.345	-0.784
H8	-0.822	-1.345	-0.784
H9	0.822	-1.345	-0.784

Atom - Atom Distances (Å)

	C1	N2	N3	H4	H5	H6	H7	H8	H9
C1		1.4691	1.4691	1.0986	1.0986	2.0668	2.0668	2.0668	2.0668
N2	1.4691		2.5422	2.0793	2.0793	1.0202	1.0202	2.8073	2.8073
N3	1.4691	2.5422		2.0793	2.0793	2.8073	2.8073	1.0202	1.0202
H4	1.0986	2.0793	2.0793		1.7707	2.4002	2.9449	2.9449	2.4002
H5	1.0986	2.0793	2.0793	1.7707		2.9449	2.4002	2.4002	2.9449
H6	2.0668	1.0202	2.8073	2.4002	2.9449		1.6441	3.1533	2.6907
H7	2.0668	1.0202	2.8073	2.9449	2.4002	1.6441		2.6907	3.1533
H8	2.0668	2.8073	1.0202	2.9449	2.4002	3.1533	2.6907		1.6441
H9	2.0668	2.8073	1.0202	2.4002	2.9449	2.6907	3.1533	1.6441

picture of diaminomethane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	H6	111.294	C1	N2	H7	111.294
C1	N3	H8	111.294	C1	N3	H9	111.294
N2	C1	N3	121.652	N2	C1	H4	106.640
N2	C1	H5	106.640	N3	C1	H4	106.640
N3	C1	H5	106.640	H4	C1	H5	108.047
H6	N2	H7	108.197	H8	N3	H9	108.197

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.241
2	N	-0.597
3	N	-0.597
4	H	0.150
5	H	0.150
6	H	0.284
7	H	0.284
8	H	0.284
9	H	0.284

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	-1.951	1.951
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-17.005	0.000	0.000
y	0.000	-27.253	0.000
z	0.000	0.000	-18.830

Traceless
	x	y	z
x	6.036	0.000	0.000
y	0.000	-9.335	0.000
z	0.000	0.000	3.299

Polar
3z²-r²	6.598
x²-y²	10.248
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	4.430	0.000	0.000
y	0.000	5.945	0.000
z	0.000	0.000	4.821

<r²> (average value of r²) Å²

<r²>	54.922
(<r²>)^1/2	7.411

Conformer 2 (C2)

Jump to S1C1

Energy calculated at B97D3/6-31+G**

	hartrees
Energy at 0K	-151.135562
Energy at 298.15K	-151.143496
HF Energy	-151.135562
Nuclear repulsion energy	83.145274

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 B97D3/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3545	3484	0.56
2	A	3439	3380	0.60
3	A	2891	2841	134.91
4	A	1623	1595	0.82
5	A	1508	1482	2.33
6	A	1338	1315	4.56
7	A	1188	1167	1.61
8	A	946	930	6.25
9	A	835	821	184.21
10	A	480	472	1.01
11	A	308	303	22.66
12	B	3546	3485	1.61
13	B	3440	3381	2.05
14	B	2911	2861	105.96
15	B	1618	1590	95.67
16	B	1423	1399	41.68
17	B	1226	1205	16.31
18	B	1101	1082	37.25
19	B	958	942	16.98
20	B	804	790	165.91
21	B	277	273	85.66

Unscaled Zero Point Vibrational Energy (zpe) 17702.6 cm^-1
Scaled (by 0.9828) Zero Point Vibrational Energy (zpe) 17398.1 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 B97D3/6-31+G**

A	B	C
1.20577	0.31606	0.27520

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

Geometric Data calculated at B97D3/6-31+G**

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.549
N2	0.000	1.179	-0.317
N3	0.000	-1.179	-0.317
H4	0.887	-0.090	1.206
H5	-0.887	0.090	1.206
H6	-0.061	2.035	0.232
H7	0.862	1.207	-0.863
H8	0.061	-2.035	0.232
H9	-0.862	-1.207	-0.863

Atom - Atom Distances (Å)

	C1	N2	N3	H4	H5	H6	H7	H8	H9
C1		1.4631	1.4631	1.1083	1.1083	2.0609	2.0475	2.0609	2.0475
N2	1.4631		2.3584	2.1727	2.0726	1.0190	1.0202	3.2618	2.5949
N3	1.4631	2.3584		2.0726	2.1727	3.2618	2.5949	1.0190	1.0202
H4	1.1083	2.1727	2.0726		1.7840	2.5235	2.4426	2.3276	2.9308
H5	1.1083	2.0726	2.1727	1.7840		2.3276	2.9308	2.5235	2.4426
H6	2.0609	1.0190	3.2618	2.5235	2.3276		1.6543	4.0728	3.5146
H7	2.0475	1.0202	2.5949	2.4426	2.9308	1.6543		3.5146	2.9656
H8	2.0609	3.2618	1.0190	2.3276	2.5235	4.0728	3.5146		1.6543
H9	2.0475	2.5949	1.0202	2.9308	2.4426	3.5146	2.9656	1.6543

picture of diaminomethane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	H6	111.705	C1	N2	H7	110.109
C1	N3	H8	111.705	C1	N3	H9	110.109
N2	C1	N3	107.695	N2	C1	H4	114.422
N2	C1	H5	106.781	N3	C1	H4	106.781
N3	C1	H5	114.422	H4	C1	H5	106.958
H6	N2	H7	108.770	H8	N3	H9	108.770

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.186
2	N	-0.600
3	N	-0.600
4	H	0.121
5	H	0.121
6	H	0.279
7	H	0.294
8	H	0.279
9	H	0.294

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	1.583	1.583
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-20.577	3.080	0.000
y	3.080	-17.045	0.000
z	0.000	0.000	-21.288

Traceless
	x	y	z
x	-1.411	3.080	0.000
y	3.080	3.887	0.000
z	0.000	0.000	-2.476

Polar
3z²-r²	-4.953
x²-y²	-3.532
xy	3.080
xz	0.000
yz	0.000

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

	x	y	z
x	4.545	-0.053	0.000
y	-0.053	5.409	0.000
z	0.000	0.000	4.940

<r²> (average value of r²) Å²

<r²>	53.740
(<r²>)^1/2	7.331

All results from a given calculation for NH₂CH₂NH₂ (diaminomethane)

using model chemistry: B97D3/6-31+G**

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: B97D3/6-31+G**

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

All results from a given calculation for NH₂CH₂NH₂ (diaminomethane)