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 B1B95/6-31+G**

	hartrees
Energy at 0K	-225.203629
Energy at 298.15K	-225.209734
HF Energy	-225.203629
Nuclear repulsion energy	123.820990

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 B1B95/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3746	3583	49.55
2	A	3621	3464	4.40
3	A	1825	1746	497.97
4	A	1631	1560	0.12
5	A	1172	1121	1.81
6	A	972	930	10.31
7	A	541	517	63.31
8	A	470	450	2.65
9	A	366	350	74.17
10	B	3746	3583	38.34
11	B	3616	3459	58.84
12	B	1636	1565	249.08
13	B	1432	1370	219.87
14	B	1041	996	18.64
15	B	775	742	54.08
16	B	575	550	74.12
17	B	539	516	158.90
18	B	442	423	209.41

Unscaled Zero Point Vibrational Energy (zpe) 14073.1 cm^-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 13462.3 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 B1B95/6-31+G**

A	B	C
0.37421	0.34653	0.18130

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

Geometric Data calculated at B1B95/6-31+G**

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.139
O2	0.000	0.000	1.359
N3	0.000	1.159	-0.608
N4	0.000	-1.159	-0.608
H5	0.191	1.987	-0.066
H6	0.413	1.145	-1.528
H7	-0.191	-1.987	-0.066
H8	-0.413	-1.145	-1.528

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2201	1.3793	1.3793	2.0064	2.0635	2.0064	2.0635
O2	1.2201		2.2837	2.2837	2.4525	3.1326	2.4525	3.1326
N3	1.3793	2.2837		2.3184	1.0076	1.0078	3.1980	2.5145
N4	1.3793	2.2837	2.3184		3.1980	2.5145	1.0076	1.0078
H5	2.0064	2.4525	1.0076	3.1980		1.7013	3.9917	3.5079
H6	2.0635	3.1326	1.0078	2.5145	1.7013		3.5079	2.4335
H7	2.0064	2.4525	3.1980	1.0076	3.9917	3.5079		1.7013
H8	2.0635	3.1326	2.5145	1.0078	3.5079	2.4335	1.7013

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	113.485	C1	N3	H6	118.817
C1	N4	H7	113.485	C1	N4	H8	118.817
O2	C1	N3	122.815	O2	C1	N4	122.815
N3	C1	N4	114.371	H5	N3	H6	115.164
H7	N4	H8	115.164

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	0.498
2	O	-0.542
3	N	-0.597
4	N	-0.597
5	H	0.323
6	H	0.296
7	H	0.323
8	H	0.296

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	-3.958	3.958
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.570	3.244	0.000
y	3.244	-17.738	0.000
z	0.000	0.000	-25.423

Traceless
	x	y	z
x	-3.989	3.244	0.000
y	3.244	7.758	0.000
z	0.000	0.000	-3.769

Polar
3z²-r²	-7.538
x²-y²	-7.832
xy	3.244
xz	0.000
yz	0.000

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

	x	y	z
x	3.490	0.055	0.000
y	0.055	5.306	0.000
z	0.000	0.000	5.693

<r²> (average value of r²) Å²

<r²>	68.802
(<r²>)^1/2	8.295

Conformer 2 (CS)

Jump to S1C1 S1C3

Energy calculated at B1B95/6-31+G**

	hartrees
Energy at 0K	-225.198474
Energy at 298.15K
HF Energy	-225.198474
Nuclear repulsion energy	124.020352

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 B1B95/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3792	3628	57.50
2	A'	3659	3500	10.74
3	A'	1824	1745	539.36
4	A'	1640	1569	9.35
5	A'	1164	1114	1.34
6	A'	985	942	10.45
7	A'	773	739	15.45
8	A'	553	529	26.20
9	A'	475	454	6.86
10	A'	310	296	443.45
11	A"	3790	3625	46.61
12	A"	3650	3492	64.63
13	A"	1636	1565	296.67
14	A"	1444	1381	212.06
15	A"	1011	967	13.71
16	A"	568	544	18.49
17	A"	393	376	31.49
18	A"	116i	111i	37.44

Unscaled Zero Point Vibrational Energy (zpe) 13775.0 cm^-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 13177.2 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 B1B95/6-31+G**

A	B	C
0.37780	0.34647	0.18125

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

Geometric Data calculated at B1B95/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.005	0.136	0.000
O2	0.029	1.356	0.000
N3	0.029	-0.598	1.159
N4	0.029	-0.598	-1.159
H5	-0.123	-0.071	2.001
H6	-0.208	-1.574	1.179
H7	-0.123	-0.071	-2.001
H8	-0.208	-1.574	-1.179

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2203	1.3724	1.3724	2.0161	2.0878	2.0161	2.0878
O2	1.2203		2.2721	2.2721	2.4627	3.1670	2.4627	3.1670
N3	1.3724	2.2721		2.3188	1.0047	1.0043	3.2080	2.5449
N4	1.3724	2.2721	2.3188		3.2080	2.5449	1.0047	1.0043
H5	2.0161	2.4627	1.0047	3.2080		1.7152	4.0028	3.5186
H6	2.0878	3.1670	1.0043	2.5449	1.7152		3.5186	2.3580
H7	2.0161	2.4627	3.2080	1.0047	4.0028	3.5186		1.7152
H8	2.0878	3.1670	2.5449	1.0043	3.5186	2.3580	1.7152

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	115.150	C1	N3	H6	122.148
C1	N4	H7	115.150	C1	N4	H8	122.148
O2	C1	N3	122.300	O2	C1	N4	122.300
N3	C1	N4	115.307	H5	N3	H6	117.244
H7	N4	H8	117.244

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	0.544
2	O	-0.566
3	N	-0.606
4	N	-0.606
5	H	0.328
6	H	0.289
7	H	0.328
8	H	0.289

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

	x	y	z	Total
	-1.308	-4.337	0.000	4.530
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.201	1.402	0.000
y	1.402	-24.742	0.000
z	0.000	0.000	-17.071

Traceless
	x	y	z
x	-5.294	1.402	0.000
y	1.402	-3.106	0.000
z	0.000	0.000	8.400

Polar
3z²-r²	16.801
x²-y²	-1.459
xy	1.402
xz	0.000
yz	0.000

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

	x	y	z
x	3.435	0.031	0.000
y	0.031	5.560	0.000
z	0.000	0.000	5.251

<r²> (average value of r²) Å²

<r²>	68.696
(<r²>)^1/2	8.288

Conformer 3 (C2V)

Jump to S1C1 S1C2

Energy calculated at B1B95/6-31+G**

	hartrees
Energy at 0K	-225.198253
Energy at 298.15K
HF Energy	-225.198253
Nuclear repulsion energy	124.084737

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 B1B95/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3816	3650	68.76
2	A₁	3676	3517	8.49
3	A₁	1821	1742	573.45
4	A₁	1633	1563	2.03
5	A₁	1149	1099	0.01
6	A₁	989	946	9.31
7	A₁	476	455	3.24
8	A₂	372	356	0.00
9	A₂	349i	334i	0.00
10	B₁	773	739	5.92
11	B₁	567	543	9.61
12	B₁	217i	207i	511.21
13	B₂	3814	3648	50.63
14	B₂	3668	3509	82.24
15	B₂	1634	1563	344.02
16	B₂	1445	1382	216.04
17	B₂	993	950	9.40
18	B₂	563	538	13.63

Unscaled Zero Point Vibrational Energy (zpe) 13411.1 cm^-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 12829.0 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 B1B95/6-31+G**

A	B	C
0.37794	0.34762	0.18107

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

Geometric Data calculated at B1B95/6-31+G**

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	0.137
O2	0.000	1.358
N3	1.156	-0.595
N4	-1.156	-0.595
H5	2.018	-0.081
H6	1.188	-1.597
H7	-2.018	-0.081
H8	-1.188	-1.597

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2210	1.3685	1.3685	2.0293	2.1020	2.0293	2.1020
O2	1.2210		2.2695	2.2695	2.4779	3.1850	2.4779	3.1850
N3	1.3685	2.2695		2.3126	1.0033	1.0028	3.2154	2.5495
N4	1.3685	2.2695	2.3126		3.2154	2.5495	1.0033	1.0028
H5	2.0293	2.4779	1.0033	3.2154		1.7289	4.0353	3.5463
H6	2.1020	3.1850	1.0028	2.5495	1.7289		3.5463	2.3758
H7	2.0293	2.4779	3.2154	1.0033	4.0353	3.5463		1.7289
H8	2.1020	3.1850	2.5495	1.0028	3.5463	2.3758	1.7289

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	116.820	C1	N3	H6	124.137
C1	N4	H7	116.820	C1	N4	H8	124.137
O2	C1	N3	122.332	O2	C1	N4	122.332
N3	C1	N4	115.337	H5	N3	H6	119.044
H7	N4	H8	119.044

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	0.602
2	O	-0.587
3	N	-0.640
4	N	-0.640
5	H	0.333
6	H	0.299
7	H	0.333
8	H	0.299

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	-4.558	4.558
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.483	0.000	0.000
y	0.000	-16.609	0.000
z	0.000	0.000	-24.409

Traceless
	x	y	z
x	-5.974	0.000	0.000
y	0.000	8.837	0.000
z	0.000	0.000	-2.863

Polar
3z²-r²	-5.726
x²-y²	-9.874
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	3.396	0.000	0.000
y	0.000	5.212	0.000
z	0.000	0.000	5.473

<r²> (average value of r²) Å²

<r²>	68.671
(<r²>)^1/2	8.287

All results from a given calculation for NH₂CONH₂ (Urea)

using model chemistry: B1B95/6-31+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: B1B95/6-31+G**

States and conformations

Conformer 1 (C2)

Conformer 2 (CS)

Conformer 3 (C2V)

All results from a given calculation for NH₂CONH₂ (Urea)