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 B1B95/STO-3G

	hartrees
Energy at 0K	-222.180283
Energy at 298.15K	-222.186010
HF Energy	-222.180283
Nuclear repulsion energy	119.120620

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 B1B95/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3807	3362	0.25
2	A	3602	3181	1.29
3	A	1946	1718	96.19
4	A	1774	1567	0.45
5	A	1262	1115	0.37
6	A	946	835	1.73
7	A	714	631	126.18
8	A	433	382	2.26
9	A	368	325	72.68
10	B	3805	3360	0.24
11	B	3606	3184	5.82
12	B	1775	1567	33.07
13	B	1416	1250	132.95
14	B	1135	1003	19.52
15	B	729	644	240.18
16	B	572	505	172.74
17	B	509	449	16.45
18	B	344	304	0.41

Unscaled Zero Point Vibrational Energy (zpe) 14371.5 cm^-1
Scaled (by 0.883) Zero Point Vibrational Energy (zpe) 12690.1 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 B1B95/STO-3G

A	B	C
0.33603	0.32676	0.16863

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

Geometric Data calculated at B1B95/STO-3G

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.176
O2	0.000	0.000	1.422
N3	0.000	1.198	-0.660
N4	0.000	-1.198	-0.660
H5	0.375	2.003	-0.105
H6	0.619	1.063	-1.495
H7	-0.375	-2.003	-0.105
H8	-0.619	-1.063	-1.495

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2459	1.4605	1.4605	2.0575	2.0750	2.0575	2.0750
O2	1.2459		2.4018	2.4018	2.5467	3.1659	2.5467	3.1659
N3	1.4605	2.4018		2.3952	1.0477	1.0485	3.2703	2.4879
N4	1.4605	2.4018	2.3952		3.2703	2.4879	1.0477	1.0485
H5	2.0575	2.5467	1.0477	3.2703		1.6964	4.0764	3.5102
H6	2.0750	3.1659	1.0485	2.4879	1.6964		3.5102	2.4596
H7	2.0575	2.5467	3.2703	1.0477	4.0764	3.5102		1.6964
H8	2.0750	3.1659	2.4879	1.0485	3.5102	2.4596	1.6964

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	109.119	C1	N3	H6	110.517
C1	N4	H7	109.119	C1	N4	H8	110.517
O2	C1	N3	124.916	O2	C1	N4	124.916
N3	C1	N4	110.169	H5	N3	H6	108.045
H7	N4	H8	108.045

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/STO-3G Charges (e)

Number	Element	Mulliken
1	C	0.263
2	O	-0.236
3	N	-0.390
4	N	-0.390
5	H	0.190
6	H	0.187
7	H	0.190
8	H	0.187

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	-1.874	1.874
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.164	4.332	0.000
y	4.332	-18.455	0.000
z	0.000	0.000	-22.976

Traceless
	x	y	z
x	-0.449	4.332	0.000
y	4.332	3.615	0.000
z	0.000	0.000	-3.166

Polar
3z²-r²	-6.332
x²-y²	-2.709
xy	4.332
xz	0.000
yz	0.000

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

	x	y	z
x	0.832	0.335	0.000
y	0.335	3.112	0.000
z	0.000	0.000	3.297

<r²> (average value of r²) Å²

<r²>	71.397
(<r²>)^1/2	8.450

Conformer 2 (CS)

Jump to S1C1 S1C3

Energy calculated at B1B95/STO-3G

	hartrees
Energy at 0K	-222.175870
Energy at 298.15K	-222.181398
HF Energy	-222.175870
Nuclear repulsion energy	119.271650

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 B1B95/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3844	3394	0.09
2	A'	3641	3215	1.39
3	A'	1945	1718	100.39
4	A'	1794	1584	15.39
5	A'	1262	1115	2.14
6	A'	955	843	17.53
7	A'	707	624	154.74
8	A'	592	523	104.63
9	A'	465	411	11.65
10	A'	377	332	65.46
11	A"	3840	3391	1.29
12	A"	3634	3208	8.98
13	A"	1767	1561	21.67
14	A"	1423	1256	131.08
15	A"	1115	985	16.94
16	A"	580	513	237.07
17	A"	497	439	37.16
18	A"	216	191	0.63

Unscaled Zero Point Vibrational Energy (zpe) 14326.7 cm^-1
Scaled (by 0.883) Zero Point Vibrational Energy (zpe) 12650.4 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 B1B95/STO-3G

A	B	C
0.34121	0.32400	0.16869

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

Geometric Data calculated at B1B95/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.006	0.169	0.000
O2	0.068	1.413	0.000
N3	0.068	-0.650	1.201
N4	0.068	-0.650	-1.201
H5	-0.248	-0.093	2.027
H6	-0.515	-1.515	1.135
H7	-0.248	-0.093	-2.027
H8	-0.515	-1.515	-1.135

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2455	1.4551	1.4551	2.0591	2.0968	2.0591	2.0968
O2	1.2455		2.3871	2.3871	2.5443	3.1941	2.5443	3.1941
N3	1.4551	2.3871		2.4022	1.0449	1.0454	3.2907	2.5584
N4	1.4551	2.3871	2.4022		3.2907	2.5584	1.0449	1.0454
H5	2.0591	2.5443	1.0449	3.2907		1.7002	4.0533	3.4773
H6	2.0968	3.1941	1.0454	2.5584	1.7002		3.4773	2.2699
H7	2.0591	2.5443	3.2907	1.0449	4.0533	3.4773		1.7002
H8	2.0968	3.1941	2.5584	1.0454	3.4773	2.2699	1.7002

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	109.820	C1	N3	H6	112.950
C1	N4	H7	109.820	C1	N4	H8	112.950
O2	C1	N3	124.060	O2	C1	N4	124.060
N3	C1	N4	111.270	H5	N3	H6	108.855
H7	N4	H8	108.855

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/STO-3G Charges (e)

Number	Element	Mulliken
1	C	0.268
2	O	-0.242
3	N	-0.385
4	N	-0.385
5	H	0.192
6	H	0.180
7	H	0.192
8	H	0.180

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

	x	y	z	Total
	-2.815	-1.987	0.000	3.446
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.832	2.668	0.000
y	2.668	-22.823	0.000
z	0.000	0.000	-17.674

Traceless
	x	y	z
x	-1.583	2.668	0.000
y	2.668	-3.070	0.000
z	0.000	0.000	4.654

Polar
3z²-r²	9.307
x²-y²	0.992
xy	2.668
xz	0.000
yz	0.000

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

	x	y	z
x	0.729	0.358	0.000
y	0.358	3.307	0.000
z	0.000	0.000	3.181

<r²> (average value of r²) Å²

<r²>	71.385
(<r²>)^1/2	8.449

Conformer 3 (C2V)

Jump to S1C1 S1C2

Energy calculated at B1B95/STO-3G

	hartrees
Energy at 0K	-222.170105
Energy at 298.15K
HF Energy	-222.170105
Nuclear repulsion energy	120.187479

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 B1B95/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3997	3530	9.98
2	A₁	3776	3334	11.47
3	A₁	1949	1721	160.45
4	A₁	1722	1521	5.03
5	A₁	1147	1013	2.34
6	A₁	978	863	2.98
7	A₁	446	394	3.03
8	A₂	361	319	0.00
9	A₂	529i	468i	0.00
10	B₁	678	599	9.11
11	B₁	498	440	10.36
12	B₁	454i	401i	580.19
13	B₂	3995	3527	12.27
14	B₂	3768	3327	47.13
15	B₂	1709	1509	94.15
16	B₂	1435	1267	233.50
17	B₂	1000	883	3.54
18	B₂	515	455	5.49

Unscaled Zero Point Vibrational Energy (zpe) 13495.4 cm^-1
Scaled (by 0.883) Zero Point Vibrational Energy (zpe) 11916.4 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 B1B95/STO-3G

A	B	C
0.34357	0.33475	0.16955

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

Geometric Data calculated at B1B95/STO-3G

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	0.174
O2	0.000	1.421
N3	1.177	-0.627
N4	-1.177	-0.627
H5	2.094	-0.161
H6	1.164	-1.657
H7	-2.094	-0.161
H8	-1.164	-1.657

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2477	1.4235	1.4235	2.1207	2.1693	2.1207	2.1693
O2	1.2477		2.3626	2.3626	2.6245	3.2910	2.6245	3.2910
N3	1.4235	2.3626		2.3537	1.0291	1.0298	3.3041	2.5573
N4	1.4235	2.3626	2.3537		3.3041	2.5573	1.0291	1.0298
H5	2.1207	2.6245	1.0291	3.3041		1.7619	4.1883	3.5853
H6	2.1693	3.2910	1.0298	2.5573	1.7619		3.5853	2.3279
H7	2.1207	2.6245	3.3041	1.0291	4.1883	3.5853		1.7619
H8	2.1693	3.2910	2.5573	1.0298	3.5853	2.3279	1.7619

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	118.801	C1	N3	H6	123.519
C1	N4	H7	118.801	C1	N4	H8	123.519
O2	C1	N3	124.237	O2	C1	N4	124.237
N3	C1	N4	111.527	H5	N3	H6	117.680
H7	N4	H8	117.680

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/STO-3G Charges (e)

Number	Element	Mulliken
1	C	0.295
2	O	-0.268
3	N	-0.414
4	N	-0.414
5	H	0.206
6	H	0.194
7	H	0.206
8	H	0.194

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	-3.147	3.147
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.732	0.000	0.000
y	0.000	-15.489	0.000
z	0.000	0.000	-21.008

Traceless
	x	y	z
x	-4.483	0.000	0.000
y	0.000	6.381	0.000
z	0.000	0.000	-1.897

Polar
3z²-r²	-3.795
x²-y²	-7.243
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	0.415	0.000	0.000
y	0.000	3.133	0.000
z	0.000	0.000	3.362

<r²> (average value of r²) Å²

<r²>	70.596
(<r²>)^1/2	8.402

All results from a given calculation for NH₂CONH₂ (Urea)

using model chemistry: B1B95/STO-3G

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: B1B95/STO-3G

States and conformations

Conformer 1 (C2)

Conformer 2 (CS)

Conformer 3 (C2V)

All results from a given calculation for NH₂CONH₂ (Urea)