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/TZVP

	hartrees
Energy at 0K	-225.104864
Energy at 298.15K	-225.110903
HF Energy	-225.104864
Nuclear repulsion energy	122.918032

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3609	3569	25.08
2	A	3495	3456	1.90
3	A	1745	1726	397.65
4	A	1582	1564	0.00
5	A	1141	1128	2.39
6	A	926	916	7.86
7	A	539	533	67.51
8	A	462	457	2.37
9	A	357	353	60.68
10	B	3609	3568	32.91
11	B	3489	3449	34.10
12	B	1581	1563	184.63
13	B	1372	1357	211.49
14	B	1005	993	26.23
15	B	743	735	43.41
16	B	563	557	84.09
17	B	525	519	135.80
18	B	433	428	192.59

Unscaled Zero Point Vibrational Energy (zpe) 13587.0 cm^-1
Scaled (by 0.9888) Zero Point Vibrational Energy (zpe) 13434.8 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 PBEPBE/TZVP

A	B	C
0.36771	0.34223	0.17871

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

Geometric Data calculated at PBEPBE/TZVP

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.144
O2	0.000	0.000	1.370
N3	0.000	1.166	-0.615
N4	0.000	-1.166	-0.615
H5	0.202	1.999	-0.070
H6	0.430	1.147	-1.535
H7	-0.202	-1.999	-0.070
H8	-0.430	-1.147	-1.535

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2262	1.3916	1.3916	2.0202	2.0782	2.0202	2.0782
O2	1.2262		2.3024	2.3024	2.4717	3.1528	2.4717	3.1528
N3	1.3916	2.3024		2.3328	1.0150	1.0159	3.2179	2.5261
N4	1.3916	2.3024	2.3328		3.2179	2.5261	1.0150	1.0159
H5	2.0202	2.4717	1.0150	3.2179		1.7102	4.0176	3.5267
H6	2.0782	3.1528	1.0159	2.5261	1.7102		3.5267	2.4490
H7	2.0202	2.4717	3.2179	1.0150	4.0176	3.5267		1.7102
H8	2.0782	3.1528	2.5261	1.0159	3.5267	2.4490	1.7102

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	113.234	C1	N3	H6	118.529
C1	N4	H7	113.234	C1	N4	H8	118.529
O2	C1	N3	123.049	O2	C1	N4	123.049
N3	C1	N4	113.902	H5	N3	H6	114.722
H7	N4	H8	114.722

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/TZVP Charges (e)

Number	Element	Mulliken
1	C	0.170
2	O	-0.325
3	N	-0.383
4	N	-0.383
5	H	0.240
6	H	0.220
7	H	0.240
8	H	0.220

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	-3.775	3.775
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.444	3.230	0.000
y	3.230	-17.891	0.000
z	0.000	0.000	-25.366

Traceless
	x	y	z
x	-3.815	3.230	0.000
y	3.230	7.514	0.000
z	0.000	0.000	-3.699

Polar
3z²-r²	-7.398
x²-y²	-7.553
xy	3.230
xz	0.000
yz	0.000

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

	x	y	z
x	3.190	0.151	0.000
y	0.151	5.535	0.000
z	0.000	0.000	5.715

<r²> (average value of r²) Å²

<r²>	69.580
(<r²>)^1/2	8.341

Conformer 2 (CS)

Jump to S1C1 S1C3

Energy calculated at PBEPBE/TZVP

	hartrees
Energy at 0K	-225.103559
Energy at 298.15K	-225.109064
HF Energy	-225.103559
Nuclear repulsion energy	122.965556

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3636	3595	26.54
2	A'	3515	3476	5.47
3	A'	1738	1719	419.23
4	A'	1588	1570	11.24
5	A'	1133	1120	1.98
6	A'	933	923	9.08
7	A'	734	726	10.49
8	A'	536	530	32.93
9	A'	466	461	9.16
10	A'	364	360	375.71
11	A"	3633	3592	41.80
12	A"	3504	3465	32.84
13	A"	1573	1556	203.32
14	A"	1376	1361	216.13
15	A"	973	962	23.02
16	A"	554	548	17.96
17	A"	378	374	51.71
18	A"	120	119	37.04

Unscaled Zero Point Vibrational Energy (zpe) 13377.3 cm^-1
Scaled (by 0.9888) Zero Point Vibrational Energy (zpe) 13227.5 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 PBEPBE/TZVP

A	B	C
0.37022	0.34131	0.17830

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

Geometric Data calculated at PBEPBE/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.004	0.141	0.000
O2	0.035	1.368	0.000
N3	0.035	-0.606	1.168
N4	0.035	-0.606	-1.168
H5	-0.146	-0.075	2.012
H6	-0.246	-1.580	1.181
H7	-0.146	-0.075	-2.012
H8	-0.246	-1.580	-1.181

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2274	1.3871	1.3871	2.0295	2.1025	2.0295	2.1025
O2	1.2274		2.2939	2.2939	2.4829	3.1885	2.4829	3.1885
N3	1.3871	2.2939		2.3367	1.0134	1.0140	3.2298	2.5589
N4	1.3871	2.2939	2.3367		3.2298	2.5589	1.0134	1.0140
H5	2.0295	2.4829	1.0134	3.2298		1.7224	4.0247	3.5319
H6	2.1025	3.1885	1.0140	2.5589	1.7224		3.5319	2.3623
H7	2.0295	2.4829	3.2298	1.0134	4.0247	3.5319		1.7224
H8	2.1025	3.1885	2.5589	1.0140	3.5319	2.3623	1.7224

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	114.547	C1	N3	H6	121.467
C1	N4	H7	114.547	C1	N4	H8	121.467
O2	C1	N3	122.538	O2	C1	N4	122.538
N3	C1	N4	114.765	H5	N3	H6	116.328
H7	N4	H8	116.328

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/TZVP Charges (e)

Number	Element	Mulliken
1	C	0.187
2	O	-0.334
3	N	-0.382
4	N	-0.382
5	H	0.244
6	H	0.211
7	H	0.244
8	H	0.211

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

	x	y	z	Total
	-1.462	-4.088	0.000	4.342
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.022	1.550	0.000
y	1.550	-24.759	0.000
z	0.000	0.000	-17.375

Traceless
	x	y	z
x	-4.955	1.550	0.000
y	1.550	-3.060	0.000
z	0.000	0.000	8.015

Polar
3z²-r²	16.031
x²-y²	-1.263
xy	1.550
xz	0.000
yz	0.000

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

	x	y	z
x	3.123	0.106	0.000
y	0.106	5.722	0.000
z	0.000	0.000	5.548

<r²> (average value of r²) Å²

<r²>	69.618
(<r²>)^1/2	8.344

Conformer 3 (C2V)

Jump to S1C1 S1C2

Energy calculated at PBEPBE/TZVP

	hartrees
Energy at 0K	-225.103107
Energy at 298.15K
HF Energy	-225.103107
Nuclear repulsion energy	123.080774

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3671	3630	37.60
2	A₁	3541	3501	3.58
3	A₁	1735	1716	450.27
4	A₁	1577	1559	0.55
5	A₁	1108	1095	0.10
6	A₁	941	931	8.40
7	A₁	466	461	3.57
8	A₂	335	331	0.00
9	A₂	368i	364i	0.00
10	B₁	734	726	1.17
11	B₁	550	544	10.56
12	B₁	263i	260i	453.34
13	B₂	3669	3628	51.31
14	B₂	3529	3490	45.98
15	B₂	1567	1550	254.59
16	B₂	1380	1364	228.63
17	B₂	948	937	16.14
18	B₂	548	542	11.32

Unscaled Zero Point Vibrational Energy (zpe) 12832.9 cm^-1
Scaled (by 0.9888) Zero Point Vibrational Energy (zpe) 12689.1 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/TZVP

A	B	C
0.37085	0.34277	0.17813

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

Geometric Data calculated at PBEPBE/TZVP

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	0.142
O2	0.000	1.370
N3	1.164	-0.601
N4	-1.164	-0.601
H5	2.034	-0.086
H6	1.196	-1.612
H7	-2.034	-0.086
H8	-1.196	-1.612

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2284	1.3810	1.3810	2.0470	2.1227	2.0470	2.1227
O2	1.2284		2.2894	2.2894	2.5018	3.2131	2.5018	3.2131
N3	1.3810	2.2894		2.3284	1.0111	1.0115	3.2396	2.5672
N4	1.3810	2.2894	2.3284		3.2396	2.5672	1.0111	1.0115
H5	2.0470	2.5018	1.0111	3.2396		1.7414	4.0685	3.5722
H6	2.1227	3.2131	1.0115	2.5672	1.7414		3.5722	2.3911
H7	2.0470	2.5018	3.2396	1.0111	4.0685	3.5722		1.7414
H8	2.1227	3.2131	2.5672	1.0115	3.5722	2.3911	1.7414

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	116.831	C1	N3	H6	124.321
C1	N4	H7	116.831	C1	N4	H8	124.321
O2	C1	N3	122.544	O2	C1	N4	122.544
N3	C1	N4	114.913	H5	N3	H6	118.848
H7	N4	H8	118.848

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/TZVP Charges (e)

Number	Element	Mulliken
1	C	0.221
2	O	-0.343
3	N	-0.412
4	N	-0.412
5	H	0.251
6	H	0.222
7	H	0.251
8	H	0.222

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	-4.366	4.366
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.360	0.000	0.000
y	0.000	-16.738	0.000
z	0.000	0.000	-24.318

Traceless
	x	y	z
x	-5.831	0.000	0.000
y	0.000	8.601	0.000
z	0.000	0.000	-2.769

Polar
3z²-r²	-5.539
x²-y²	-9.621
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	3.042	0.000	0.000
y	0.000	5.519	0.000
z	0.000	0.000	5.666

<r²> (average value of r²) Å²

<r²>	69.558
(<r²>)^1/2	8.340

All results from a given calculation for NH₂CONH₂ (Urea)

using model chemistry: PBEPBE/TZVP

States and conformations

Conformer 1 (C2)

Conformer 2 (CS)

Conformer 3 (C2V)

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All results from a given calculation for NH2CONH2 (Urea)

using model chemistry: PBEPBE/TZVP

States and conformations

Conformer 1 (C2)

Conformer 2 (CS)

Conformer 3 (C2V)

All results from a given calculation for NH₂CONH₂ (Urea)