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 PBEPBE/6-31+G**

	hartrees
Energy at 0K	-225.038206
Energy at 298.15K	-225.044231
HF Energy	-225.038206
Nuclear repulsion energy	122.552402

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 PBEPBE/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3627	3586	32.36
2	A	3504	3464	1.91
3	A	1746	1726	433.52
4	A	1581	1563	0.25
5	A	1137	1124	2.20
6	A	933	922	8.67
7	A	543	537	70.84
8	A	459	454	2.64
9	A	357	353	64.37
10	B	3627	3585	39.18
11	B	3498	3458	36.79
12	B	1583	1565	207.65
13	B	1376	1360	214.54
14	B	1006	995	24.07
15	B	738	730	44.88
16	B	559	553	111.87
17	B	526	520	145.08
18	B	438	433	164.22

Unscaled Zero Point Vibrational Energy (zpe) 13618.3 cm^-1
Scaled (by 0.9886) Zero Point Vibrational Energy (zpe) 13463.1 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 PBEPBE/6-31+G**

A	B	C
0.36581	0.34003	0.17770

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

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

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.140
O2	0.000	0.000	1.374
N3	0.000	1.170	-0.616
N4	0.000	-1.170	-0.616
H5	0.206	2.000	-0.065
H6	0.435	1.153	-1.537
H7	-0.206	-2.000	-0.065
H8	-0.435	-1.153	-1.537

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2343	1.3935	1.3935	2.0213	2.0813	2.0213	2.0813
O2	1.2343		2.3092	2.3092	2.4728	3.1615	2.4728	3.1615
N3	1.3935	2.3092		2.3408	1.0175	1.0182	3.2249	2.5370
N4	1.3935	2.3092	2.3408		3.2249	2.5370	1.0175	1.0182
H5	2.0213	2.4728	1.0175	3.2249		1.7137	4.0218	3.5389
H6	2.0813	3.1615	1.0182	2.5370	1.7137		3.5389	2.4651
H7	2.0213	2.4728	3.2249	1.0175	4.0218	3.5389		1.7137
H8	2.0813	3.1615	2.5370	1.0182	3.5389	2.4651	1.7137

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	113.009	C1	N3	H6	118.472
C1	N4	H7	113.009	C1	N4	H8	118.472
O2	C1	N3	122.873	O2	C1	N4	122.873
N3	C1	N4	114.255	H5	N3	H6	114.661
H7	N4	H8	114.661

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.410
2	O	-0.504
3	N	-0.566
4	N	-0.566
5	H	0.319
6	H	0.293
7	H	0.319
8	H	0.293

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	-3.844	3.844
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.896	3.386	0.000
y	3.386	-18.144	0.000
z	0.000	0.000	-25.720

Traceless
	x	y	z
x	-3.965	3.386	0.000
y	3.386	7.664	0.000
z	0.000	0.000	-3.700

Polar
3z²-r²	-7.400
x²-y²	-7.753
xy	3.386
xz	0.000
yz	0.000

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

	x	y	z
x	3.770	0.071	0.000
y	0.071	5.869	0.000
z	0.000	0.000	6.127

<r²> (average value of r²) Å²

<r²>	70.106
(<r²>)^1/2	8.373

Conformer 2 (CS)

Jump to S1C1 S1C3

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

	hartrees
Energy at 0K	-225.036885
Energy at 298.15K	-225.042400
HF Energy	-225.036885
Nuclear repulsion energy	122.595268

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 PBEPBE/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3654	3613	33.43
2	A'	3525	3484	6.11
3	A'	1738	1718	458.39
4	A'	1587	1569	11.13
5	A'	1128	1116	1.99
6	A'	939	929	9.32
7	A'	731	723	9.38
8	A'	535	529	33.58
9	A'	464	458	11.20
10	A'	365	360	385.04
11	A"	3652	3610	48.94
12	A"	3514	3474	35.33
13	A"	1576	1558	232.95
14	A"	1380	1365	211.71
15	A"	975	964	20.92
16	A"	548	542	18.18
17	A"	384	379	53.84
18	A"	135	133	36.61

Unscaled Zero Point Vibrational Energy (zpe) 13415.2 cm^-1
Scaled (by 0.9886) Zero Point Vibrational Energy (zpe) 13262.3 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 PBEPBE/6-31+G**

A	B	C
0.36840	0.33899	0.17726

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

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

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.004	0.137	0.000
O2	0.035	1.372	0.000
N3	0.035	-0.607	1.172
N4	0.035	-0.607	-1.172
H5	-0.146	-0.069	2.015
H6	-0.251	-1.582	1.190
H7	-0.146	-0.069	-2.015
H8	-0.251	-1.582	-1.190

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2356	1.3890	1.3890	2.0311	2.1065	2.0311	2.1065
O2	1.2356		2.3005	2.3005	2.4842	3.1979	2.4842	3.1979
N3	1.3890	2.3005		2.3449	1.0157	1.0163	3.2375	2.5717
N4	1.3890	2.3005	2.3449		3.2375	2.5717	1.0157	1.0163
H5	2.0311	2.4842	1.0157	3.2375		1.7264	4.0300	3.5457
H6	2.1065	3.1979	1.0163	2.5717	1.7264		3.5457	2.3801
H7	2.0311	2.4842	3.2375	1.0157	4.0300	3.5457		1.7264
H8	2.1065	3.1979	2.5717	1.0163	3.5457	2.3801	1.7264

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	114.370	C1	N3	H6	121.499
C1	N4	H7	114.370	C1	N4	H8	121.499
O2	C1	N3	122.348	O2	C1	N4	122.348
N3	C1	N4	115.145	H5	N3	H6	116.336
H7	N4	H8	116.336

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.438
2	O	-0.519
3	N	-0.563
4	N	-0.563
5	H	0.321
6	H	0.282
7	H	0.321
8	H	0.282

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

	x	y	z	Total
	-1.504	-4.162	0.000	4.426
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.538	1.643	0.000
y	1.643	-25.105	0.000
z	0.000	0.000	-17.571

Traceless
	x	y	z
x	-5.200	1.643	0.000
y	1.643	-3.050	0.000
z	0.000	0.000	8.250

Polar
3z²-r²	16.501
x²-y²	-1.434
xy	1.643
xz	0.000
yz	0.000

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

	x	y	z
x	3.757	0.044	0.000
y	0.044	6.066	0.000
z	0.000	0.000	5.889

<r²> (average value of r²) Å²

<r²>	70.157
(<r²>)^1/2	8.376

Conformer 3 (C2V)

Jump to S1C1 S1C2

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

	hartrees
Energy at 0K	-225.036421
Energy at 298.15K
HF Energy	-225.036421
Nuclear repulsion energy	122.696833

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 PBEPBE/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3690	3648	43.55
2	A₁	3551	3510	4.11
3	A₁	1734	1714	499.06
4	A₁	1576	1558	0.15
5	A₁	1104	1092	0.01
6	A₁	947	936	8.13
7	A₁	462	457	3.59
8	A₂	341	337	0.00
9	A₂	365i	361i	0.00
10	B₁	732	724	1.00
11	B₁	550	544	10.18
12	B₁	263i	260i	473.91
13	B₂	3687	3645	58.34
14	B₂	3540	3500	50.83
15	B₂	1572	1554	294.94
16	B₂	1385	1369	219.77
17	B₂	949	939	13.43
18	B₂	542	535	11.20

Unscaled Zero Point Vibrational Energy (zpe) 12866.7 cm^-1
Scaled (by 0.9886) Zero Point Vibrational Energy (zpe) 12720.0 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 PBEPBE/6-31+G**

A	B	C
0.36892	0.34041	0.17704

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

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

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	0.138
O2	0.000	1.375
N3	1.168	-0.602
N4	-1.168	-0.602
H5	2.037	-0.081
H6	1.205	-1.615
H7	-2.037	-0.081
H8	-1.205	-1.615

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2368	1.3830	1.3830	2.0491	2.1273	2.0491	2.1273
O2	1.2368		2.2963	2.2963	2.5039	3.2237	2.5039	3.2237
N3	1.3830	2.2963		2.3367	1.0134	1.0139	3.2478	2.5804
N4	1.3830	2.2963	2.3367		3.2478	2.5804	1.0134	1.0139
H5	2.0491	2.5039	1.0134	3.2478		1.7459	4.0748	3.5870
H6	2.1273	3.2237	1.0139	2.5804	1.7459		3.5870	2.4096
H7	2.0491	2.5039	3.2478	1.0134	4.0748	3.5870		1.7459
H8	2.1273	3.2237	2.5804	1.0139	3.5870	2.4096	1.7459

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	116.690	C1	N3	H6	124.409
C1	N4	H7	116.690	C1	N4	H8	124.409
O2	C1	N3	122.349	O2	C1	N4	122.349
N3	C1	N4	115.301	H5	N3	H6	118.901
H7	N4	H8	118.901

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.512
2	O	-0.546
3	N	-0.603
4	N	-0.603
5	H	0.327
6	H	0.293
7	H	0.327
8	H	0.293

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	-4.464	4.464
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.935	0.000	0.000
y	0.000	-16.928	0.000
z	0.000	0.000	-24.638

Traceless
	x	y	z
x	-6.152	0.000	0.000
y	0.000	8.858	0.000
z	0.000	0.000	-2.706

Polar
3z²-r²	-5.411
x²-y²	-10.007
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	3.708	0.000	0.000
y	0.000	5.839	0.000
z	0.000	0.000	5.963

<r²> (average value of r²) Å²

<r²>	70.118
(<r²>)^1/2	8.374

All results from a given calculation for NH₂CONH₂ (Urea)

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

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: PBEPBE/6-31+G**

States and conformations

Conformer 1 (C2)

Conformer 2 (CS)

Conformer 3 (C2V)

All results from a given calculation for NH₂CONH₂ (Urea)