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/STO-3G

	hartrees
Energy at 0K	-221.028719
Energy at 298.15K	-221.034744
HF Energy	-221.028719
Nuclear repulsion energy	120.891016

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/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4148	3387	3.48
2	A	3950	3225	3.67
3	A	2148	1754	127.69
4	A	1943	1586	1.45
5	A	1395	1139	2.12
6	A	1029	840	3.95
7	A	862	704	139.41
8	A	466	380	1.40
9	A	372	303	84.43
10	B	4147	3386	1.52
11	B	3951	3226	9.58
12	B	1947	1590	36.09
13	B	1568	1281	144.74
14	B	1276	1042	19.75
15	B	918	750	276.30
16	B	632	516	97.59
17	B	576	470	9.85
18	B	336	275	9.10

Unscaled Zero Point Vibrational Energy (zpe) 15831.0 cm^-1
Scaled (by 0.8165) Zero Point Vibrational Energy (zpe) 12926.0 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/STO-3G

A	B	C
0.35394	0.32776	0.17316

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

Geometric Data calculated at HF/STO-3G

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.169
O2	0.000	0.000	1.385
N3	-0.184	1.181	-0.645
N4	0.184	-1.181	-0.645
H5	0.000	2.023	-0.085
H6	0.454	1.171	-1.451
H7	0.000	-2.023	-0.085
H8	-0.454	-1.171	-1.451

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2167	1.4456	1.4456	2.0388	2.0491	2.0388	2.0491
O2	1.2167		2.3556	2.3556	2.5008	3.1015	2.5008	3.1015
N3	1.4456	2.3556		2.3903	1.0277	1.0281	3.2577	2.5006
N4	1.4456	2.3556	2.3903		3.2577	2.5006	1.0277	1.0281
H5	2.0388	2.5008	1.0277	3.2577		1.6727	4.0460	3.5031
H6	2.0491	3.1015	1.0281	2.5006	1.6727		3.5031	2.5116
H7	2.0388	2.5008	3.2577	1.0277	4.0460	3.5031		1.6727
H8	2.0491	3.1015	2.5006	1.0281	3.5031	2.5116	1.6727

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	109.890	C1	N3	H6	110.727
C1	N4	H7	109.890	C1	N4	H8	110.727
O2	C1	N3	124.230	O2	C1	N4	124.230
N3	C1	N4	111.540	H5	N3	H6	108.907
H7	N4	H8	108.907

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.377
2	O	-0.281
3	N	-0.410
4	N	-0.410
5	H	0.182
6	H	0.180
7	H	0.182
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
	0.000	0.000	-1.733	1.733
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.364	3.645	0.000
y	3.645	-17.729	0.000
z	0.000	0.000	-23.925

Traceless
	x	y	z
x	-1.537	3.645	0.000
y	3.645	5.416	0.000
z	0.000	0.000	-3.879

Polar
3z²-r²	-7.757
x²-y²	-4.635
xy	3.645
xz	0.000
yz	0.000

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

	x	y	z
x	0.730	0.017	0.000
y	0.017	2.609	0.000
z	0.000	0.000	3.071

<r²> (average value of r²) Å²

<r²>	70.228
(<r²>)^1/2	8.380

Conformer 2 (CS)

Jump to S1C1 S1C3

Energy calculated at HF/STO-3G

	hartrees
Energy at 0K	-221.024773
Energy at 298.15K	-221.030619
HF Energy	-221.024773
Nuclear repulsion energy	120.858825

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/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4161	3398	2.19
2	A'	3962	3235	2.18
3	A'	2134	1742	133.06
4	A'	1960	1600	15.43
5	A'	1394	1139	5.80
6	A'	1036	846	39.07
7	A'	860	702	238.86
8	A'	646	528	58.14
9	A'	487	398	4.27
10	A'	365	298	79.90
11	A"	4158	3395	2.11
12	A"	3957	3231	12.38
13	A"	1934	1579	20.74
14	A"	1567	1279	141.30
15	A"	1246	1017	14.36
16	A"	749	611	205.10
17	A"	576	470	9.04
18	A"	223	182	2.75

Unscaled Zero Point Vibrational Energy (zpe) 15706.9 cm^-1
Scaled (by 0.8165) Zero Point Vibrational Energy (zpe) 12824.7 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 HF/STO-3G

A	B	C
0.35789	0.32430	0.17266

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

Geometric Data calculated at HF/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.021	0.162	0.000
O2	0.062	1.379	0.000
N3	0.062	-0.636	1.202
N4	0.062	-0.636	-1.202
H5	-0.221	-0.074	2.013
H6	-0.527	-1.475	1.143
H7	-0.221	-0.074	-2.013
H8	-0.527	-1.475	-1.143

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2180	1.4432	1.4432	2.0414	2.0702	2.0414	2.0702
O2	1.2180		2.3464	2.3464	2.4991	3.1303	2.4991	3.1303
N3	1.4432	2.3464		2.4037	1.0268	1.0267	3.2761	2.5595
N4	1.4432	2.3464	2.4037		3.2761	2.5595	1.0268	1.0267
H5	2.0414	2.4991	1.0268	3.2761		1.6769	4.0266	3.4670
H6	2.0702	3.1303	1.0267	2.5595	1.6769		3.4670	2.2869
H7	2.0414	2.4991	3.2761	1.0268	4.0266	3.4670		1.6769
H8	2.0702	3.1303	2.5595	1.0267	3.4670	2.2869	1.6769

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	110.339	C1	N3	H6	112.807
C1	N4	H7	110.339	C1	N4	H8	112.807
O2	C1	N3	123.476	O2	C1	N4	123.476
N3	C1	N4	112.765	H5	N3	H6	109.494
H7	N4	H8	109.494

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.379
2	O	-0.284
3	N	-0.403
4	N	-0.403
5	H	0.184
6	H	0.172
7	H	0.184
8	H	0.172

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

	x	y	z	Total
	-2.844	-1.848	0.000	3.392
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.734	2.690	0.000
y	2.690	-23.722	0.000
z	0.000	0.000	-18.451

Traceless
	x	y	z
x	-0.648	2.690	0.000
y	2.690	-3.630	0.000
z	0.000	0.000	4.277

Polar
3z²-r²	8.555
x²-y²	1.988
xy	2.690
xz	0.000
yz	0.000

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

	x	y	z
x	0.692	0.399	0.000
y	0.399	3.104	0.000
z	0.000	0.000	2.628

<r²> (average value of r²) Å²

<r²>	70.387
(<r²>)^1/2	8.390

Conformer 3 (C2V)

Jump to S1C1 S1C2

Energy calculated at HF/STO-3G

	hartrees
Energy at 0K	-221.016715
Energy at 298.15K
HF Energy	-221.016715
Nuclear repulsion energy	121.776710

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/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	4298	3509	22.32
2	A₁	4076	3328	19.79
3	A₁	2096	1712	237.13
4	A₁	1881	1536	4.75
5	A₁	1268	1035	0.04
6	A₁	1048	856	8.64
7	A₁	487	397	1.95
8	A₂	388	316	0.00
9	A₂	638i	521i	0.00
10	B₁	740	604	26.71
11	B₁	482	393	9.33
12	B₁	564i	460i	659.02
13	B₂	4296	3507	12.74
14	B₂	4072	3325	49.75
15	B₂	1863	1522	79.11
16	B₂	1564	1277	259.13
17	B₂	1127	920	2.52
18	B₂	569	465	11.98

Unscaled Zero Point Vibrational Energy (zpe) 14525.9 cm^-1
Scaled (by 0.8165) Zero Point Vibrational Energy (zpe) 11860.4 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/STO-3G

A	B	C
0.35861	0.33695	0.17372

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

Geometric Data calculated at HF/STO-3G

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	0.169
O2	0.000	1.391
N3	1.175	-0.614
N4	-1.175	-0.614
H5	2.076	-0.150
H6	1.155	-1.626
H7	-2.076	-0.150
H8	-1.155	-1.626

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2221	1.4117	1.4117	2.0999	2.1345	2.0999	2.1345
O2	1.2221		2.3236	2.3236	2.5852	3.2306	2.5852	3.2306
N3	1.4117	2.3236		2.3497	1.0129	1.0125	3.2833	2.5405
N4	1.4117	2.3236	2.3497		3.2833	2.5405	1.0129	1.0125
H5	2.0999	2.5852	1.0129	3.2833		1.7392	4.1510	3.5519
H6	2.1345	3.2306	1.0125	2.5405	1.7392		3.5519	2.3105
H7	2.0999	2.5852	3.2833	1.0129	4.1510	3.5519		1.7392
H8	2.1345	3.2306	2.5405	1.0125	3.5519	2.3105	1.7392

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	119.099	C1	N3	H6	122.559
C1	N4	H7	119.099	C1	N4	H8	122.559
O2	C1	N3	123.669	O2	C1	N4	123.669
N3	C1	N4	112.662	H5	N3	H6	118.341
H7	N4	H8	118.341

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.421
2	O	-0.319
3	N	-0.444
4	N	-0.444
5	H	0.203
6	H	0.190
7	H	0.203
8	H	0.190

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	-3.164	3.164
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.611	0.000	0.000
y	0.000	-16.301	0.000
z	0.000	0.000	-21.875

Traceless
	x	y	z
x	-3.522	0.000	0.000
y	0.000	5.942	0.000
z	0.000	0.000	-2.420

Polar
3z²-r²	-4.839
x²-y²	-6.309
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	0.393	0.000	0.000
y	0.000	2.620	0.000
z	0.000	0.000	3.173

<r²> (average value of r²) Å²

<r²>	69.520
(<r²>)^1/2	8.338

All results from a given calculation for NH₂CONH₂ (Urea)

using model chemistry: HF/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: HF/STO-3G

States and conformations

Conformer 1 (C2)

Conformer 2 (CS)

Conformer 3 (C2V)

All results from a given calculation for NH₂CONH₂ (Urea)