CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2	¹A
1	2	no	CS	¹A^'
1	3	no	C2V	¹A₁

Conformer 1 (C2)

Jump to S1C2 S1C3

Energy calculated at HF/6-311G**

	hartrees
Energy at 0K	-224.055118
Energy at 298.15K	-224.061537
HF Energy	-224.055118
Nuclear repulsion energy	125.273610

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/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3916	3558	52.87
2	A	3805	3457	5.88
3	A	1979	1798	572.86
4	A	1778	1616	0.00
5	A	1292	1174	6.85
6	A	1026	932	9.81
7	A	626	569	78.05
8	A	516	468	2.18
9	A	408	370	91.98
10	B	3916	3558	28.10
11	B	3800	3453	65.83
12	B	1787	1623	226.15
13	B	1531	1391	243.93
14	B	1151	1045	28.51
15	B	882	801	128.96
16	B	631	573	65.97
17	B	587	533	247.30
18	B	478	434	111.98

Unscaled Zero Point Vibrational Energy (zpe) 15053.8 cm^-1
Scaled (by 0.9085) Zero Point Vibrational Energy (zpe) 13676.4 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/6-311G**

A	B	C
0.38466	0.35193	0.18535

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

Geometric Data calculated at HF/6-311G**

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.146
O2	0.000	0.000	1.338
N3	0.000	1.151	-0.603
N4	0.000	-1.151	-0.603
H5	0.205	1.968	-0.074
H6	0.429	1.117	-1.499
H7	-0.205	-1.968	-0.074
H8	-0.429	-1.117	-1.499

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.1915	1.3735	1.3735	1.9912	2.0345	1.9912	2.0345
O2	1.1915		2.2563	2.2563	2.4309	3.0789	2.4309	3.0789
N3	1.3735	2.2563		2.3025	0.9946	0.9944	3.1708	2.4764
N4	1.3735	2.2563	2.3025		3.1708	2.4764	0.9946	0.9944
H5	1.9912	2.4309	0.9946	3.1708		1.6753	3.9580	3.4572
H6	2.0345	3.0789	0.9944	2.4764	1.6753		3.4572	2.3932
H7	1.9912	2.4309	3.1708	0.9946	3.9580	3.4572		1.6753
H8	2.0345	3.0789	2.4764	0.9944	3.4572	2.3932	1.6753

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	113.495	C1	N3	H6	117.558
C1	N4	H7	113.495	C1	N4	H8	117.558
O2	C1	N3	123.049	O2	C1	N4	123.049
N3	C1	N4	113.903	H5	N3	H6	114.759
H7	N4	H8	114.759

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311G** Charges (e)

Number	Element	Mulliken
1	C	0.624
2	O	-0.497
3	N	-0.518
4	N	-0.518
5	H	0.238
6	H	0.218
7	H	0.238
8	H	0.218

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	-3.880	3.880
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.539	3.356	0.000
y	3.356	-17.742	0.000
z	0.000	0.000	-25.277

Traceless
	x	y	z
x	-3.030	3.356	0.000
y	3.356	7.166	0.000
z	0.000	0.000	-4.136

Polar
3z²-r²	-8.273
x²-y²	-6.797
xy	3.356
xz	0.000
yz	0.000

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

	x	y	z
x	2.385	0.136	0.000
y	0.136	4.111	0.000
z	0.000	0.000	4.470

<r²> (average value of r²) Å²

<r²>	67.355
(<r²>)^1/2	8.207

Conformer 2 (CS)

Jump to S1C1 S1C3

Energy calculated at HF/6-311G**

	hartrees
Energy at 0K	-224.053342
Energy at 298.15K	-224.058991
HF Energy	-224.053342
Nuclear repulsion energy	125.356612

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/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3954	3592	63.44
2	A'	3832	3482	13.19
3	A'	1962	1782	612.47
4	A'	1785	1621	9.26
5	A'	1279	1162	6.22
6	A'	1036	941	13.21
7	A'	865	786	56.52
8	A'	578	525	26.64
9	A'	521	473	13.20
10	A'	373	339	462.43
11	A"	3951	3589	31.55
12	A"	3824	3474	71.54
13	A"	1776	1613	254.11
14	A"	1533	1392	258.06
15	A"	1111	1009	20.85
16	A"	626	568	26.69
17	A"	445	404	41.87
18	A"	36	33	43.51

Unscaled Zero Point Vibrational Energy (zpe) 14741.8 cm^-1
Scaled (by 0.9085) Zero Point Vibrational Energy (zpe) 13392.9 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 HF/6-311G**

A	B	C
0.38724	0.35163	0.18495

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

Geometric Data calculated at HF/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.011	0.143	0.000
O2	0.031	1.337	0.000
N3	0.031	-0.593	1.152
N4	0.031	-0.593	-1.152
H5	-0.140	-0.080	1.984
H6	-0.232	-1.549	1.152
H7	-0.140	-0.080	-1.984
H8	-0.232	-1.549	-1.152

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.1938	1.3672	1.3672	2.0026	2.0617	2.0026	2.0617
O2	1.1938		2.2473	2.2473	2.4441	3.1186	2.4441	3.1186
N3	1.3672	2.2473		2.3039	0.9927	0.9917	3.1827	2.5085
N4	1.3672	2.2473	2.3039		3.1827	2.5085	0.9927	0.9917
H5	2.0026	2.4441	0.9927	3.1827		1.6913	3.9689	3.4651
H6	2.0617	3.1186	0.9917	2.5085	1.6913		3.4651	2.3044
H7	2.0026	2.4441	3.1827	0.9927	3.9689	3.4651		1.6913
H8	2.0617	3.1186	2.5085	0.9917	3.4651	2.3044	1.6913

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	115.199	C1	N3	H6	121.034
C1	N4	H7	115.199	C1	N4	H8	121.034
O2	C1	N3	122.552	O2	C1	N4	122.552
N3	C1	N4	114.826	H5	N3	H6	116.932
H7	N4	H8	116.932

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311G** Charges (e)

Number	Element	Mulliken
1	C	0.643
2	O	-0.510
3	N	-0.523
4	N	-0.523
5	H	0.244
6	H	0.212
7	H	0.244
8	H	0.212

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

	x	y	z	Total
	-1.508	-4.290	0.000	4.547
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.177	1.531	0.000
y	1.531	-24.592	0.000
z	0.000	0.000	-17.080

Traceless
	x	y	z
x	-4.340	1.531	0.000
y	1.531	-3.464	0.000
z	0.000	0.000	7.804

Polar
3z²-r²	15.608
x²-y²	-0.584
xy	1.531
xz	0.000
yz	0.000

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

	x	y	z
x	2.318	0.095	0.000
y	0.095	4.430	0.000
z	0.000	0.000	4.107

<r²> (average value of r²) Å²

<r²>	67.347
(<r²>)^1/2	8.207

Conformer 3 (C2V)

Jump to S1C1 S1C2

Energy calculated at HF/6-311G**

	hartrees
Energy at 0K	-224.052923
Energy at 298.15K
HF Energy	-224.052923
Nuclear repulsion energy	125.463860

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/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3987	3622	83.24
2	A₁	3854	3501	10.11
3	A₁	1950	1771	652.83
4	A₁	1775	1612	0.82
5	A₁	1255	1140	2.40
6	A₁	1044	948	12.52
7	A₁	521	473	2.58
8	A₂	425	386	0.00
9	A₂	416i	378i	0.00
10	B₁	864	785	28.40
11	B₁	599	545	8.82
12	B₁	274i	249i	554.72
13	B₂	3984	3619	37.29
14	B₂	3845	3494	94.60
15	B₂	1770	1608	301.08
16	B₂	1535	1394	279.08
17	B₂	1089	989	14.19
18	B₂	620	563	19.87

Unscaled Zero Point Vibrational Energy (zpe) 14212.3 cm^-1
Scaled (by 0.9085) Zero Point Vibrational Energy (zpe) 12911.9 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 HF/6-311G**

A	B	C
0.38753	0.35341	0.18484

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

Geometric Data calculated at HF/6-311G**

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	0.144
O2	0.000	1.339
N3	1.148	-0.589
N4	-1.148	-0.589
H5	2.004	-0.090
H6	1.164	-1.578
H7	-2.004	-0.090
H8	-1.164	-1.578

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.1956	1.3613	1.3613	2.0172	2.0784	2.0172	2.0784
O2	1.1956		2.2437	2.2437	2.4611	3.1411	2.4611	3.1411
N3	1.3613	2.2437		2.2950	0.9908	0.9896	3.1903	2.5144
N4	1.3613	2.2437	2.2950		3.1903	2.5144	0.9908	0.9896
H5	2.0172	2.4611	0.9908	3.1903		1.7087	4.0072	3.4998
H6	2.0784	3.1411	0.9896	2.5144	1.7087		3.4998	2.3280
H7	2.0172	2.4611	3.1903	0.9908	4.0072	3.4998		1.7087
H8	2.0784	3.1411	2.5144	0.9896	3.4998	2.3280	1.7087

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	117.229	C1	N3	H6	123.502
C1	N4	H7	117.229	C1	N4	H8	123.502
O2	C1	N3	122.547	O2	C1	N4	122.547
N3	C1	N4	114.905	H5	N3	H6	119.269
H7	N4	H8	119.269

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311G** Charges (e)

Number	Element	Mulliken
1	C	0.672
2	O	-0.520
3	N	-0.551
4	N	-0.551
5	H	0.253
6	H	0.222
7	H	0.253
8	H	0.222

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	-4.579	4.579
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.490	0.000	0.000
y	0.000	-16.458	0.000
z	0.000	0.000	-24.183

Traceless
	x	y	z
x	-5.170	0.000	0.000
y	0.000	8.379	0.000
z	0.000	0.000	-3.209

Polar
3z²-r²	-6.418
x²-y²	-9.033
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	2.269	0.000	0.000
y	0.000	4.083	0.000
z	0.000	0.000	4.364

<r²> (average value of r²) Å²

<r²>	67.265
(<r²>)^1/2	8.202

All results from a given calculation for NH₂CONH₂ (Urea)

using model chemistry: HF/6-311G**

States and conformations

Conformer 1 (C2)

Conformer 2 (CS)

Conformer 3 (C2V)

	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 NH2CONH2 (Urea)

using model chemistry: HF/6-311G**

States and conformations

Conformer 1 (C2)

Conformer 2 (CS)

Conformer 3 (C2V)

All results from a given calculation for NH₂CONH₂ (Urea)