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/aug-cc-pVTZ

	hartrees
Energy at 0K	-224.086667
Energy at 298.15K	-224.093015
HF Energy	-224.086667
Nuclear repulsion energy	125.439725

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/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3922	3571	65.07
2	A	3808	3467	6.77
3	A	1940	1766	596.37
4	A	1775	1616	0.68
5	A	1283	1168	7.79
6	A	1024	932	11.84
7	A	569	518	46.51
8	A	515	469	2.18
9	A	391	356	84.01
10	B	3921	3570	31.46
11	B	3803	3462	73.98
12	B	1780	1620	210.14
13	B	1524	1387	248.32
14	B	1141	1039	27.76
15	B	873	795	77.56
16	B	629	572	48.57
17	B	570	519	166.79
18	B	467	425	211.30

Unscaled Zero Point Vibrational Energy (zpe) 14965.8 cm^-1
Scaled (by 0.9104) Zero Point Vibrational Energy (zpe) 13624.8 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/aug-cc-pVTZ

A	B	C
0.38684	0.35223	0.18563

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

Geometric Data calculated at HF/aug-cc-pVTZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.143
O2	0.000	0.000	1.336
N3	0.000	1.151	-0.598
N4	0.000	-1.151	-0.598
H5	0.194	1.971	-0.075
H6	0.382	1.126	-1.512
H7	-0.194	-1.971	-0.075
H8	-0.382	-1.126	-1.512

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.1935	1.3685	1.3685	1.9928	2.0382	1.9928	2.0382
O2	1.1935		2.2505	2.2505	2.4320	3.0869	2.4320	3.0869
N3	1.3685	2.2505		2.3019	0.9921	0.9915	3.1717	2.4838
N4	1.3685	2.2505	2.3019		3.1717	2.4838	0.9921	0.9915
H5	1.9928	2.4320	0.9921	3.1717		1.6781	3.9618	3.4634
H6	2.0382	3.0869	0.9915	2.4838	1.6781		3.4634	2.3789
H7	1.9928	2.4320	3.1717	0.9921	3.9618	3.4634		1.6781
H8	2.0382	3.0869	2.4838	0.9915	3.4634	2.3789	1.6781

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	114.221	C1	N3	H6	118.577
C1	N4	H7	114.221	C1	N4	H8	118.577
O2	C1	N3	122.754	O2	C1	N4	122.754
N3	C1	N4	114.492	H5	N3	H6	115.554
H7	N4	H8	115.554

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.495
2	O	-0.634
3	N	-0.243
4	N	-0.243
5	H	0.181
6	H	0.132
7	H	0.181
8	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	-4.045	4.045
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.205	3.042	0.000
y	3.042	-17.776	0.000
z	0.000	0.000	-25.481

Traceless
	x	y	z
x	-3.577	3.042	0.000
y	3.042	7.567	0.000
z	0.000	0.000	-3.990

Polar
3z²-r²	-7.980
x²-y²	-7.430
xy	3.042
xz	0.000
yz	0.000

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

	x	y	z
x	3.575	0.061	0.000
y	0.061	5.097	0.000
z	0.000	0.000	5.288

<r²> (average value of r²) Å²

<r²>	67.469
(<r²>)^1/2	8.214

Conformer 2 (CS)

Jump to S1C1 S1C3

Energy calculated at HF/aug-cc-pVTZ

	hartrees
Energy at 0K	-224.085496
Energy at 298.15K
HF Energy	-224.085496
Nuclear repulsion energy	125.528749

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/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3956	3602	74.28
2	A'	3832	3488	9.80
3	A'	1924	1751	632.36
4	A'	1780	1620	5.74
5	A'	1270	1156	6.68
6	A'	1033	941	15.39
7	A'	865	787	36.23
8	A'	583	531	17.79
9	A'	519	472	7.24
10	A'	326	297	437.70
11	A"	3953	3598	33.77
12	A"	3823	3481	84.98
13	A"	1771	1612	239.07
14	A"	1526	1389	259.85
15	A"	1106	1007	20.89
16	A"	623	567	23.60
17	A"	436	397	24.54
18	A"	64i	58i	37.82

Unscaled Zero Point Vibrational Energy (zpe) 14630.5 cm^-1
Scaled (by 0.9104) Zero Point Vibrational Energy (zpe) 13319.6 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/aug-cc-pVTZ

A	B	C
0.38907	0.35218	0.18535

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

Geometric Data calculated at HF/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.009	0.140	0.000
O2	0.027	1.335	0.000
N3	0.027	-0.590	1.151
N4	0.027	-0.590	-1.151
H5	-0.123	-0.081	1.987
H6	-0.197	-1.553	1.155
H7	-0.123	-0.081	-1.987
H8	-0.197	-1.553	-1.155

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.1955	1.3628	1.3628	2.0038	2.0600	2.0038	2.0600
O2	1.1955		2.2428	2.2428	2.4448	3.1189	2.4448	3.1189
N3	1.3628	2.2428		2.3018	0.9903	0.9891	3.1826	2.5093
N4	1.3628	2.2428	2.3018		3.1826	2.5093	0.9903	0.9891
H5	2.0038	2.4448	0.9903	3.1826		1.6927	3.9745	3.4710
H6	2.0600	3.1189	0.9891	2.5093	1.6927		3.4710	2.3104
H7	2.0038	2.4448	3.1826	0.9903	3.9745	3.4710		1.6927
H8	2.0600	3.1189	2.5093	0.9891	3.4710	2.3104	1.6927

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	115.868	C1	N3	H6	121.488
C1	N4	H7	115.868	C1	N4	H8	121.488
O2	C1	N3	122.352	O2	C1	N4	122.352
N3	C1	N4	115.243	H5	N3	H6	117.555
H7	N4	H8	117.555

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.510
2	O	-0.622
3	N	-0.248
4	N	-0.248
5	H	0.175
6	H	0.129
7	H	0.175
8	H	0.129

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

	x	y	z	Total
	-1.238	-4.369	0.000	4.541
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.774	1.272	0.000
y	1.272	-24.952	0.000
z	0.000	0.000	-17.178

Traceless
	x	y	z
x	-4.708	1.272	0.000
y	1.272	-3.476	0.000
z	0.000	0.000	8.185

Polar
3z²-r²	16.369
x²-y²	-0.821
xy	1.272
xz	0.000
yz	0.000

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

	x	y	z
x	3.565	0.032	0.000
y	0.032	5.282	0.000
z	0.000	0.000	5.126

<r²> (average value of r²) Å²

<r²>	67.459
(<r²>)^1/2	8.213

Conformer 3 (C2V)

Jump to S1C1 S1C2

Energy calculated at HF/aug-cc-pVTZ

	hartrees
Energy at 0K	-224.085266
Energy at 298.15K
HF Energy	-224.085266
Nuclear repulsion energy	125.623181

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/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3980	3624	86.65
2	A₁	3847	3503	9.66
3	A₁	1912	1741	659.64
4	A₁	1772	1614	0.10
5	A₁	1251	1139	3.99
6	A₁	1039	946	14.58
7	A₁	519	473	3.42
8	A₂	430	392	0.00
9	A₂	366i	333i	0.00
10	B₁	865	788	21.28
11	B₁	603	549	7.79
12	B₁	234i	213i	491.98
13	B₂	3977	3621	37.32
14	B₂	3839	3495	100.87
15	B₂	1768	1610	272.01
16	B₂	1529	1392	276.89
17	B₂	1089	991	16.94
18	B₂	619	564	18.43

Unscaled Zero Point Vibrational Energy (zpe) 14220.2 cm^-1
Scaled (by 0.9104) Zero Point Vibrational Energy (zpe) 12946.1 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 HF/aug-cc-pVTZ

A	B	C
0.38932	0.35367	0.18532

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

Geometric Data calculated at HF/aug-cc-pVTZ

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	0.140
O2	0.000	1.337
N3	1.147	-0.587
N4	-1.147	-0.587
H5	2.001	-0.088
H6	1.164	-1.574
H7	-2.001	-0.088
H8	-1.164	-1.574

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.1973	1.3579	1.3579	2.0143	2.0717	2.0143	2.0717
O2	1.1973		2.2399	2.2399	2.4570	3.1352	2.4570	3.1352
N3	1.3579	2.2399		2.2945	0.9888	0.9876	3.1878	2.5131
N4	1.3579	2.2399	2.2945		3.1878	2.5131	0.9888	0.9876
H5	2.0143	2.4570	0.9888	3.1878		1.7057	4.0027	3.4965
H6	2.0717	3.1352	0.9876	2.5131	1.7057		3.4965	2.3275
H7	2.0143	2.4570	3.1878	0.9888	4.0027	3.4965		1.7057
H8	2.0717	3.1352	2.5131	0.9876	3.4965	2.3275	1.7057

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	117.391	C1	N3	H6	123.300
C1	N4	H7	117.391	C1	N4	H8	123.300
O2	C1	N3	122.344	O2	C1	N4	122.344
N3	C1	N4	115.312	H5	N3	H6	119.309
H7	N4	H8	119.309

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.517
2	O	-0.618
3	N	-0.241
4	N	-0.241
5	H	0.165
6	H	0.127
7	H	0.165
8	H	0.127

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	-4.569	4.569
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.025	0.000	0.000
y	0.000	-16.727	0.000
z	0.000	0.000	-24.694

Traceless
	x	y	z
x	-5.315	0.000	0.000
y	0.000	8.633	0.000
z	0.000	0.000	-3.318

Polar
3z²-r²	-6.635
x²-y²	-9.299
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	3.563	0.000	0.000
y	0.000	5.135	0.000
z	0.000	0.000	5.279

<r²> (average value of r²) Å²

<r²>	67.397
(<r²>)^1/2	8.210

All results from a given calculation for NH₂CONH₂ (Urea)

using model chemistry: HF/aug-cc-pVTZ

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/aug-cc-pVTZ

States and conformations

Conformer 1 (C2)

Conformer 2 (CS)

Conformer 3 (C2V)

All results from a given calculation for NH₂CONH₂ (Urea)