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 M06-2X/TZVP

	hartrees
Energy at 0K	-225.260791
Energy at 298.15K	-225.266978
HF Energy	-225.260791
Nuclear repulsion energy	124.081348

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 M06-2X/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3727	3526	59.23
2	A	3612	3418	7.75
3	A	1842	1743	516.60
4	A	1635	1547	1.13
5	A	1185	1121	2.51
6	A	973	921	11.74
7	A	554	524	72.75
8	A	485	459	2.26
9	A	383	363	76.45
10	B	3727	3526	34.35
11	B	3607	3413	75.90
12	B	1637	1549	239.75
13	B	1428	1352	231.01
14	B	1053	996	21.00
15	B	789	747	64.89
16	B	591	560	58.89
17	B	546	516	176.25
18	B	450	425	204.67

Unscaled Zero Point Vibrational Energy (zpe) 14111.8 cm^-1
Scaled (by 0.9462) Zero Point Vibrational Energy (zpe) 13352.5 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 M06-2X/TZVP

A	B	C
0.37586	0.34771	0.18206

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

Geometric Data calculated at M06-2X/TZVP

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	1.355
N3	0.000	1.157	-0.608
N4	0.000	-1.157	-0.608
H5	0.186	1.988	-0.071
H6	0.423	1.133	-1.522
H7	-0.186	-1.988	-0.071
H8	-0.423	-1.133	-1.522

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2098	1.3806	1.3806	2.0087	2.0592	2.0087	2.0592
O2	1.2098		2.2786	2.2786	2.4535	3.1205	2.4535	3.1205
N3	1.3806	2.2786		2.3142	1.0074	1.0071	3.1966	2.5013
N4	1.3806	2.2786	2.3142		3.1966	2.5013	1.0074	1.0071
H5	2.0087	2.4535	1.0074	3.1966		1.7016	3.9942	3.4955
H6	2.0592	3.1205	1.0071	2.5013	1.7016		3.4955	2.4181
H7	2.0087	2.4535	3.1966	1.0074	3.9942	3.4955		1.7016
H8	2.0592	3.1205	2.5013	1.0071	3.4955	2.4181	1.7016

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	113.601	C1	N3	H6	118.336
C1	N4	H7	113.601	C1	N4	H8	118.336
O2	C1	N3	123.062	O2	C1	N4	123.062
N3	C1	N4	113.875	H5	N3	H6	115.270
H7	N4	H8	115.270

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/TZVP Charges (e)

Number	Element	Mulliken
1	C	0.396
2	O	-0.421
3	N	-0.504
4	N	-0.504
5	H	0.269
6	H	0.248
7	H	0.269
8	H	0.248

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	-3.875	3.875
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.416	3.228	0.000
y	3.228	-17.783	0.000
z	0.000	0.000	-25.466

Traceless
	x	y	z
x	-3.792	3.228	0.000
y	3.228	7.658	0.000
z	0.000	0.000	-3.866

Polar
3z²-r²	-7.732
x²-y²	-7.633
xy	3.228
xz	0.000
yz	0.000

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

	x	y	z
x	3.068	0.104	0.000
y	0.104	4.934	0.000
z	0.000	0.000	5.314

<r²> (average value of r²) Å²

<r²>	68.571
(<r²>)^1/2	8.281

Conformer 2 (CS)

Jump to S1C1 S1C3

Energy calculated at M06-2X/TZVP

	hartrees
Energy at 0K	-225.259452
Energy at 298.15K
HF Energy	-225.259452
Nuclear repulsion energy	124.156543

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 M06-2X/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3763	3561	70.11
2	A'	3639	3443	14.23
3	A'	1829	1730	555.53
4	A'	1640	1552	11.76
5	A'	1174	1110	1.64
6	A'	981	928	13.27
7	A'	779	738	20.01
8	A'	562	531	24.71
9	A'	491	464	7.29
10	A'	338	319	452.04
11	A"	3761	3559	39.24
12	A"	3631	3435	81.93
13	A"	1630	1542	276.91
14	A"	1432	1355	234.76
15	A"	1016	961	16.38
16	A"	584	553	19.17
17	A"	404	382	32.43
18	A"	29i	28i	38.83

Unscaled Zero Point Vibrational Energy (zpe) 13811.5 cm^-1
Scaled (by 0.9462) Zero Point Vibrational Energy (zpe) 13068.4 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 M06-2X/TZVP

A	B	C
0.37851	0.34721	0.18162

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

Geometric Data calculated at M06-2X/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.006	0.142	0.000
O2	0.029	1.353	0.000
N3	0.029	-0.598	1.158
N4	0.029	-0.598	-1.158
H5	-0.125	-0.077	2.004
H6	-0.210	-1.574	1.167
H7	-0.125	-0.077	-2.004
H8	-0.210	-1.574	-1.167

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2116	1.3748	1.3748	2.0205	2.0867	2.0205	2.0867
O2	1.2116		2.2694	2.2694	2.4671	3.1606	2.4671	3.1606
N3	1.3748	2.2694		2.3165	1.0055	1.0046	3.2089	2.5333
N4	1.3748	2.2694	2.3165		3.2089	2.5333	1.0055	1.0046
H5	2.0205	2.4671	1.0055	3.2089		1.7173	4.0086	3.5083
H6	2.0867	3.1606	1.0046	2.5333	1.7173		3.5083	2.3348
H7	2.0205	2.4671	3.2089	1.0055	4.0086	3.5083		1.7173
H8	2.0867	3.1606	2.5333	1.0046	3.5083	2.3348	1.7173

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	115.295	C1	N3	H6	121.788
C1	N4	H7	115.295	C1	N4	H8	121.788
O2	C1	N3	122.549	O2	C1	N4	122.549
N3	C1	N4	114.814	H5	N3	H6	117.375
H7	N4	H8	117.375

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/TZVP Charges (e)

Number	Element	Mulliken
1	C	0.421
2	O	-0.434
3	N	-0.512
4	N	-0.512
5	H	0.275
6	H	0.243
7	H	0.275
8	H	0.243

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

	x	y	z	Total
	-1.326	-4.279	0.000	4.480
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.074	1.402	0.000
y	1.402	-24.741	0.000
z	0.000	0.000	-17.166

Traceless
	x	y	z
x	-5.121	1.402	0.000
y	1.402	-3.121	0.000
z	0.000	0.000	8.242

Polar
3z²-r²	16.484
x²-y²	-1.334
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	3.004	0.065	0.000
y	0.065	5.268	0.000
z	0.000	0.000	4.931

<r²> (average value of r²) Å²

<r²>	68.584
(<r²>)^1/2	8.282

Conformer 3 (C2V)

Jump to S1C1 S1C2

Energy calculated at M06-2X/TZVP

	hartrees
Energy at 0K	-225.259235
Energy at 298.15K
HF Energy	-225.259235
Nuclear repulsion energy	124.242293

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 M06-2X/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3796	3592	86.81
2	A₁	3665	3468	10.73
3	A₁	1822	1724	588.62
4	A₁	1633	1545	4.02
5	A₁	1156	1094	0.17
6	A₁	986	933	12.50
7	A₁	491	464	2.76
8	A₂	364	344	0.00
9	A₂	364i	344i	0.00
10	B₁	777	735	8.11
11	B₁	561	531	12.00
12	B₁	225i	213i	516.58
13	B₂	3794	3590	41.25
14	B₂	3657	3460	102.26
15	B₂	1626	1538	318.94
16	B₂	1435	1358	245.85
17	B₂	997	943	11.48
18	B₂	580	549	14.01

Unscaled Zero Point Vibrational Energy (zpe) 13374.9 cm^-1
Scaled (by 0.9462) Zero Point Vibrational Energy (zpe) 12655.3 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 M06-2X/TZVP

A	B	C
0.37879	0.34852	0.18151

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

Geometric Data calculated at M06-2X/TZVP

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	0.142
O2	0.000	1.355
N3	1.155	-0.595
N4	-1.155	-0.595
H5	2.020	-0.086
H6	1.177	-1.598
H7	-2.020	-0.086
H8	-1.177	-1.598

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2126	1.3702	1.3702	2.0331	2.1007	2.0331	2.1007
O2	1.2126		2.2664	2.2664	2.4815	3.1786	2.4815	3.1786
N3	1.3702	2.2664		2.3097	1.0040	1.0029	3.2156	2.5382
N4	1.3702	2.2664	2.3097		3.2156	2.5382	1.0040	1.0029
H5	2.0331	2.4815	1.0040	3.2156		1.7310	4.0405	3.5365
H6	2.1007	3.1786	1.0029	2.5382	1.7310		3.5365	2.3538
H7	2.0331	2.4815	3.2156	1.0040	4.0405	3.5365		1.7310
H8	2.1007	3.1786	2.5382	1.0029	3.5365	2.3538	1.7310

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	116.977	C1	N3	H6	123.818
C1	N4	H7	116.977	C1	N4	H8	123.818
O2	C1	N3	122.560	O2	C1	N4	122.560
N3	C1	N4	114.881	H5	N3	H6	119.205
H7	N4	H8	119.205

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/TZVP Charges (e)

Number	Element	Mulliken
1	C	0.450
2	O	-0.443
3	N	-0.542
4	N	-0.542
5	H	0.283
6	H	0.255
7	H	0.283
8	H	0.255

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	-4.503	4.503
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.340	0.000	0.000
y	0.000	-16.674	0.000
z	0.000	0.000	-24.412

Traceless
	x	y	z
x	-5.797	0.000	0.000
y	0.000	8.702	0.000
z	0.000	0.000	-2.905

Polar
3z²-r²	-5.810
x²-y²	-9.666
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	2.955	0.000	0.000
y	0.000	4.907	0.000
z	0.000	0.000	5.207

<r²> (average value of r²) Å²

<r²>	68.529
(<r²>)^1/2	8.278

All results from a given calculation for NH₂CONH₂ (Urea)

using model chemistry: M06-2X/TZVP

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: M06-2X/TZVP

States and conformations

Conformer 1 (C2)

Conformer 2 (CS)

Conformer 3 (C2V)

All results from a given calculation for NH₂CONH₂ (Urea)