	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: B3PW91/6-311G*

19 10 17 12 22

States and conformations

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 B3PW91/6-311G*

	hartrees
Energy at 0K	-225.238962
Energy at 298.15K	-225.245163
HF Energy	-225.238962
Nuclear repulsion energy	123.847164

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 B3PW91/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3709	3571	20.92
2	A	3598	3464	1.58
3	A	1840	1771	413.62
4	A	1673	1611	0.12
5	A	1197	1152	3.59
6	A	962	926	7.63
7	A	597	575	89.67
8	A	475	457	4.21
9	A	387	372	76.23
10	B	3709	3571	21.71
11	B	3594	3460	31.86
12	B	1675	1613	208.88
13	B	1432	1379	212.52
14	B	1062	1023	24.98
15	B	796	767	94.82
16	B	584	562	128.49
17	B	552	532	184.76
18	B	452	435	122.56

Unscaled Zero Point Vibrational Energy (zpe) 14147.2 cm^-1
Scaled (by 0.9627) Zero Point Vibrational Energy (zpe) 13619.5 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 B3PW91/6-311G*

A	B	C
0.37333	0.34684	0.18149

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

Geometric Data calculated at B3PW91/6-311G*

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	1.358
N3	-0.117	1.152	-0.613
N4	0.117	-1.152	-0.613
H5	0.000	1.992	-0.069
H6	0.343	1.175	-1.510
H7	0.000	-1.992	-0.069
H8	-0.343	-1.175	-1.510

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2127	1.3846	1.3846	2.0039	2.0583	2.0039	2.0583
O2	1.2127		2.2863	2.2863	2.4509	3.1179	2.4509	3.1179
N3	1.3846	2.2863		2.3169	1.0074	1.0082	3.1937	2.5041
N4	1.3846	2.2863	2.3169		3.1937	2.5041	1.0074	1.0082
H5	2.0039	2.4509	1.0074	3.1937		1.6914	3.9848	3.4961
H6	2.0583	3.1179	1.0082	2.5041	1.6914		3.4961	2.4475
H7	2.0039	2.4509	3.1937	1.0074	3.9848	3.4961		1.6914
H8	2.0583	3.1179	2.5041	1.0082	3.4961	2.4475	1.6914

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	112.862	C1	N3	H6	117.822
C1	N4	H7	112.862	C1	N4	H8	117.822
O2	C1	N3	123.211	O2	C1	N4	123.211
N3	C1	N4	113.578	H5	N3	H6	114.110
H7	N4	H8	114.110

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-311G* Charges (e)

Number	Element	Mulliken
1	C	0.579
2	O	-0.393
3	N	-0.794
4	N	-0.794
5	H	0.359
6	H	0.342
7	H	0.359
8	H	0.342

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	-3.638	3.638
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.309	2.686	0.000
y	2.686	-16.859	0.000
z	0.000	0.000	-24.783

Traceless
	x	y	z
x	-4.487	2.686	0.000
y	2.686	8.187	0.000
z	0.000	0.000	-3.699

Polar
3z²-r²	-7.398
x²-y²	-8.449
xy	2.686
xz	0.000
yz	0.000

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

	x	y	z
x	2.444	-0.079	0.000
y	-0.079	4.750	0.000
z	0.000	0.000	4.906

<r²> (average value of r²) Å²

<r²>	68.370
(<r²>)^1/2	8.269

Conformer 2 (CS)

Jump to S1C1 S1C3

Energy calculated at B3PW91/6-311G*

	hartrees
Energy at 0K	-225.237002
Energy at 298.15K
HF Energy	-225.237002
Nuclear repulsion energy	123.898028

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 B3PW91/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3744	3604	23.41
2	A'	3625	3490	6.84
3	A'	1830	1761	444.67
4	A'	1677	1614	12.99
5	A'	1186	1142	2.70
6	A'	970	934	8.97
7	A'	781	752	27.71
8	A'	556	536	36.67
9	A'	480	462	13.87
10	A'	366	352	440.62
11	A"	3741	3602	28.98
12	A"	3616	3481	32.00
13	A"	1663	1601	229.36
14	A"	1437	1383	222.50
15	A"	1020	982	20.34
16	A"	572	551	22.00
17	A"	404	389	55.41
18	A"	93i	89i	48.40

Unscaled Zero Point Vibrational Energy (zpe) 13788.1 cm^-1
Scaled (by 0.9627) Zero Point Vibrational Energy (zpe) 13273.8 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 B3PW91/6-311G*

A	B	C
0.37665	0.34545	0.18092

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

Geometric Data calculated at B3PW91/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.008	0.142	0.000
O2	0.034	1.356	0.000
N3	0.034	-0.601	1.161
N4	0.034	-0.601	-1.161
H5	-0.145	-0.074	1.999
H6	-0.249	-1.566	1.176
H7	-0.145	-0.074	-1.999
H8	-0.249	-1.566	-1.176

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2143	1.3789	1.3789	2.0163	2.0896	2.0163	2.0896
O2	1.2143		2.2757	2.2757	2.4643	3.1625	2.4643	3.1625
N3	1.3789	2.2757		2.3226	1.0054	1.0057	3.2087	2.5444
N4	1.3789	2.2757	2.3226		3.2087	2.5444	1.0054	1.0057
H5	2.0163	2.4643	1.0054	3.2087		1.7069	3.9977	3.5094
H6	2.0896	3.1625	1.0057	2.5444	1.7069		3.5094	2.3520
H7	2.0163	2.4643	3.2087	1.0054	3.9977	3.5094		1.7069
H8	2.0896	3.1625	2.5444	1.0057	3.5094	2.3520	1.7069

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	114.575	C1	N3	H6	121.605
C1	N4	H7	114.575	C1	N4	H8	121.605
O2	C1	N3	122.571	O2	C1	N4	122.571
N3	C1	N4	114.743	H5	N3	H6	116.151
H7	N4	H8	116.151

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-311G* Charges (e)

Number	Element	Mulliken
1	C	0.618
2	O	-0.406
3	N	-0.806
4	N	-0.806
5	H	0.364
6	H	0.337
7	H	0.364
8	H	0.337

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

	x	y	z	Total
	-1.604	-4.064	0.000	4.369
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.383	1.678	0.000
y	1.678	-23.990	0.000
z	0.000	0.000	-16.791

Traceless
	x	y	z
x	-4.993	1.678	0.000
y	1.678	-2.903	0.000
z	0.000	0.000	7.895

Polar
3z²-r²	15.791
x²-y²	-1.393
xy	1.678
xz	0.000
yz	0.000

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

	x	y	z
x	2.363	0.114	0.000
y	0.114	4.887	0.000
z	0.000	0.000	4.765

<r²> (average value of r²) Å²

<r²>	68.409
(<r²>)^1/2	8.271

Conformer 3 (C2V)

Jump to S1C1 S1C2

Energy calculated at B3PW91/6-311G*

	hartrees
Energy at 0K	-225.236608
Energy at 298.15K
HF Energy	-225.236608
Nuclear repulsion energy	124.011700

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 B3PW91/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3779	3638	34.04
2	A₁	3650	3514	4.01
3	A₁	1823	1755	477.97
4	A₁	1662	1600	0.57
5	A₁	1160	1117	0.23
6	A₁	978	942	7.73
7	A₁	479	461	3.53
8	A₂	372	358	0.00
9	A₂	399i	384i	0.00
10	B₁	785	756	11.11
11	B₁	574	553	10.57
12	B₁	251i	241i	561.23
13	B₂	3777	3636	36.35
14	B₂	3641	3505	47.52
15	B₂	1654	1593	289.26
16	B₂	1442	1388	231.54
17	B₂	995	958	12.83
18	B₂	565	544	14.32

Unscaled Zero Point Vibrational Energy (zpe) 13343.4 cm^-1
Scaled (by 0.9627) Zero Point Vibrational Energy (zpe) 12845.7 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 B3PW91/6-311G*

A	B	C
0.37719	0.34708	0.18075

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

Geometric Data calculated at B3PW91/6-311G*

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	0.142
O2	0.000	1.358
N3	1.157	-0.596
N4	-1.157	-0.596
H5	2.021	-0.086
H6	1.190	-1.599
H7	-2.021	-0.086
H8	-1.190	-1.599

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2159	1.3726	1.3726	2.0336	2.1092	2.0336	2.1092
O2	1.2159		2.2713	2.2713	2.4839	3.1878	2.4839	3.1878
N3	1.3726	2.2713		2.3138	1.0032	1.0033	3.2183	2.5521
N4	1.3726	2.2713	2.3138		3.2183	2.5521	1.0032	1.0033
H5	2.0336	2.4839	1.0032	3.2183		1.7260	4.0415	3.5493
H6	2.1092	3.1878	1.0033	2.5521	1.7260		3.5493	2.3799
H7	2.0336	2.4839	3.2183	1.0032	4.0415	3.5493		1.7260
H8	2.1092	3.1878	2.5521	1.0033	3.5493	2.3799	1.7260

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	116.880	C1	N3	H6	124.445
C1	N4	H7	116.880	C1	N4	H8	124.445
O2	C1	N3	122.556	O2	C1	N4	122.556
N3	C1	N4	114.887	H5	N3	H6	118.675
H7	N4	H8	118.675

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-311G* Charges (e)

Number	Element	Mulliken
1	C	0.671
2	O	-0.419
3	N	-0.845
4	N	-0.845
5	H	0.372
6	H	0.347
7	H	0.372
8	H	0.347

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	-4.377	4.377
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.736	0.000	0.000
y	0.000	-16.074	0.000
z	0.000	0.000	-23.494

Traceless
	x	y	z
x	-5.951	0.000	0.000
y	0.000	8.541	0.000
z	0.000	0.000	-2.589

Polar
3z²-r²	-5.179
x²-y²	-9.661
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	2.284	0.000	0.000
y	0.000	4.742	0.000
z	0.000	0.000	4.829

<r²> (average value of r²) Å²

<r²>	68.320
(<r²>)^1/2	8.266

All results from a given calculation for NH2CONH2 (Urea)

using model chemistry: B3PW91/6-311G*

States and conformations

Conformer 1 (C2)

Conformer 2 (CS)

Conformer 3 (C2V)

All results from a given calculation for NH₂CONH₂ (Urea)