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 B1B95/6-311G*

	hartrees
Energy at 0K	-225.249157
Energy at 298.15K	-225.255316
HF Energy	-225.249157
Nuclear repulsion energy	124.118158

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 B1B95/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3720	3566	32.53
2	A	3606	3457	3.04
3	A	1847	1771	415.82
4	A	1628	1561	0.62
5	A	1180	1131	3.01
6	A	966	926	8.29
7	A	578	554	76.48
8	A	468	448	2.58
9	A	383	367	72.19
10	B	3720	3566	27.10
11	B	3601	3452	44.06
12	B	1634	1567	221.33
13	B	1428	1369	199.42
14	B	1047	1004	22.13
15	B	792	759	77.10
16	B	581	557	89.19
17	B	543	520	168.52
18	B	445	426	145.38

Unscaled Zero Point Vibrational Energy (zpe) 14083.3 cm^-1
Scaled (by 0.9586) Zero Point Vibrational Energy (zpe) 13500.3 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 B1B95/6-311G*

A	B	C
0.37478	0.34878	0.18231

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

Geometric Data calculated at B1B95/6-311G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.145
O2	0.000	0.000	1.356
N3	0.000	1.156	-0.611
N4	0.000	-1.156	-0.611
H5	0.207	1.978	-0.069
H6	0.450	1.125	-1.511
H7	-0.207	-1.978	-0.069
H8	-0.450	-1.125	-1.511

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2104	1.3812	1.3812	1.9998	2.0524	1.9998	2.0524
O2	1.2104		2.2812	2.2812	2.4458	3.1125	2.4458	3.1125
N3	1.3812	2.2812		2.3114	1.0062	1.0067	3.1865	2.4929
N4	1.3812	2.2812	2.3114		3.1865	2.4929	1.0062	1.0067
H5	1.9998	2.4458	1.0062	3.1865		1.6931	3.9766	3.4841
H6	2.0524	3.1125	1.0067	2.4929	1.6931		3.4841	2.4232
H7	1.9998	2.4458	3.1865	1.0062	3.9766	3.4841		1.6931
H8	2.0524	3.1125	2.4929	1.0067	3.4841	2.4232	1.6931

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	112.839	C1	N3	H6	117.666
C1	N4	H7	112.839	C1	N4	H8	117.666
O2	C1	N3	123.205	O2	C1	N4	123.205
N3	C1	N4	113.590	H5	N3	H6	114.519
H7	N4	H8	114.519

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-311G* Charges (e)

Number	Element	Mulliken
1	C	0.428
2	O	-0.386
3	N	-0.480
4	N	-0.480
5	H	0.238
6	H	0.221
7	H	0.238
8	H	0.221

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	-3.629	3.629
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.466	3.253	0.000
y	3.253	-17.591	0.000
z	0.000	0.000	-24.734

Traceless
	x	y	z
x	-3.304	3.253	0.000
y	3.253	7.009	0.000
z	0.000	0.000	-3.705

Polar
3z²-r²	-7.410
x²-y²	-6.875
xy	3.253
xz	0.000
yz	0.000

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

	x	y	z
x	2.521	0.173	0.000
y	0.173	4.821	0.000
z	0.000	0.000	4.954

<r²> (average value of r²) Å²

<r²>	68.082
(<r²>)^1/2	8.251

Conformer 2 (CS)

Jump to S1C1 S1C3

Energy calculated at B1B95/6-311G*

	hartrees
Energy at 0K	-225.231404
Energy at 298.15K
HF Energy	-225.231404
Nuclear repulsion energy	124.283042

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 B1B95/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3769	3613	25.71
2	A'	3649	3498	7.60
3	A'	1851	1775	457.71
4	A'	1681	1612	13.92
5	A'	1190	1141	2.71
6	A'	980	939	9.30
7	A'	786	754	29.62
8	A'	559	535	37.57
9	A'	477	457	14.34
10	A'	368	353	434.82
11	A"	3766	3610	28.55
12	A"	3640	3489	36.00
13	A"	1670	1601	243.18
14	A"	1448	1388	218.22
15	A"	1025	982	18.28
16	A"	573	550	23.29
17	A"	408	391	56.94
18	A"	98i	94i	48.90

Unscaled Zero Point Vibrational Energy (zpe) 13871.2 cm^-1
Scaled (by 0.9586) Zero Point Vibrational Energy (zpe) 13297.0 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 B1B95/6-311G*

A	B	C
0.37887	0.34778	0.18208

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

Geometric Data calculated at B1B95/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.008	0.142	0.000
O2	0.034	1.352	0.000
N3	0.034	-0.600	1.157
N4	0.034	-0.600	-1.157
H5	-0.146	-0.074	1.992
H6	-0.252	-1.561	1.170
H7	-0.146	-0.074	-1.992
H8	-0.252	-1.561	-1.170

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2104	1.3746	1.3746	2.0099	2.0823	2.0099	2.0823
O2	1.2104		2.2688	2.2688	2.4564	3.1520	2.4564	3.1520
N3	1.3746	2.2688		2.3149	1.0030	1.0031	3.1984	2.5347
N4	1.3746	2.2688	2.3149		3.1984	2.5347	1.0030	1.0031
H5	2.0099	2.4564	1.0030	3.1984		1.7026	3.9847	3.4965
H6	2.0823	3.1520	1.0031	2.5347	1.7026		3.4965	2.3407
H7	2.0099	2.4564	3.1984	1.0030	3.9847	3.4965		1.7026
H8	2.0823	3.1520	2.5347	1.0031	3.4965	2.3407	1.7026

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	114.511	C1	N3	H6	121.483
C1	N4	H7	114.511	C1	N4	H8	121.483
O2	C1	N3	122.592	O2	C1	N4	122.592
N3	C1	N4	114.700	H5	N3	H6	116.145
H7	N4	H8	116.145

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-311G* Charges (e)

Number	Element	Mulliken
1	C	0.611
2	O	-0.403
3	N	-0.803
4	N	-0.803
5	H	0.363
6	H	0.336
7	H	0.363
8	H	0.336

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

	x	y	z	Total
	-1.614	-4.049	0.000	4.358
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.304	1.683	0.000
y	1.683	-23.968	0.000
z	0.000	0.000	-16.815

Traceless
	x	y	z
x	-4.912	1.683	0.000
y	1.683	-2.909	0.000
z	0.000	0.000	7.821

Polar
3z²-r²	15.641
x²-y²	-1.336
xy	1.683
xz	0.000
yz	0.000

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

	x	y	z
x	2.346	0.116	0.000
y	0.116	4.840	0.000
z	0.000	0.000	4.706

<r²> (average value of r²) Å²

<r²>	68.042
(<r²>)^1/2	8.249

Conformer 3 (C2V)

Jump to S1C1 S1C2

Energy calculated at B1B95/6-311G*

	hartrees
Energy at 0K	-225.230978
Energy at 298.15K
HF Energy	-225.230978
Nuclear repulsion energy	124.395642

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 B1B95/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3805	3648	37.43
2	A₁	3675	3523	4.83
3	A₁	1844	1768	492.40
4	A₁	1668	1598	1.33
5	A₁	1165	1117	0.18
6	A₁	988	947	7.95
7	A₁	477	457	3.26
8	A₂	375	359	0.00
9	A₂	402i	386i	0.00
10	B₁	790	757	11.55
11	B₁	577	554	10.32
12	B₁	255i	244i	558.13
13	B₂	3803	3645	35.26
14	B₂	3666	3514	53.63
15	B₂	1662	1594	307.47
16	B₂	1453	1393	224.29
17	B₂	1000	958	11.14
18	B₂	566	543	14.98

Unscaled Zero Point Vibrational Energy (zpe) 13428.1 cm^-1
Scaled (by 0.9586) Zero Point Vibrational Energy (zpe) 12872.2 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 B1B95/6-311G*

A	B	C
0.37939	0.34945	0.18190

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

Geometric Data calculated at B1B95/6-311G*

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	0.142
O2	0.000	1.354
N3	1.153	-0.595
N4	-1.153	-0.595
H5	2.015	-0.086
H6	1.185	-1.595
H7	-2.015	-0.086
H8	-1.185	-1.595

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2121	1.3682	1.3682	2.0277	2.1024	2.0277	2.1024
O2	1.2121		2.2643	2.2643	2.4766	3.1781	2.4766	3.1781
N3	1.3682	2.2643		2.3059	1.0008	1.0007	3.2084	2.5426
N4	1.3682	2.2643	2.3059		3.2084	2.5426	1.0008	1.0007
H5	2.0277	2.4766	1.0008	3.2084		1.7221	4.0297	3.5374
H6	2.1024	3.1781	1.0007	2.5426	1.7221		3.5374	2.3694
H7	2.0277	2.4766	3.2084	1.0008	4.0297	3.5374		1.7221
H8	2.1024	3.1781	2.5426	1.0007	3.5374	2.3694	1.7221

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	116.875	C1	N3	H6	124.393
C1	N4	H7	116.875	C1	N4	H8	124.393
O2	C1	N3	122.577	O2	C1	N4	122.577
N3	C1	N4	114.846	H5	N3	H6	118.732
H7	N4	H8	118.732

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-311G* Charges (e)

Number	Element	Mulliken
1	C	0.665
2	O	-0.416
3	N	-0.842
4	N	-0.842
5	H	0.371
6	H	0.346
7	H	0.371
8	H	0.346

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	-4.372	4.372
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.664	0.000	0.000
y	0.000	-16.081	0.000
z	0.000	0.000	-23.464

Traceless
	x	y	z
x	-5.892	0.000	0.000
y	0.000	8.483	0.000
z	0.000	0.000	-2.591

Polar
3z²-r²	-5.183
x²-y²	-9.584
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	2.266	0.000	0.000
y	0.000	4.684	0.000
z	0.000	0.000	4.781

<r²> (average value of r²) Å²

<r²>	67.956
(<r²>)^1/2	8.244

All results from a given calculation for NH₂CONH₂ (Urea)

using model chemistry: B1B95/6-311G*

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: B1B95/6-311G*

States and conformations

Conformer 1 (C2)

Conformer 2 (CS)

Conformer 3 (C2V)

All results from a given calculation for NH₂CONH₂ (Urea)