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 B3LYPultrafine/cc-pVDZ

	hartrees
Energy at 0K	-225.281303
Energy at 298.15K	-225.287506
HF Energy	-225.281303
Nuclear repulsion energy	123.217230

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 B3LYPultrafine/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3651	3541	23.37
2	A	3538	3432	1.16
3	A	1826	1771	360.53
4	A	1604	1555	0.27
5	A	1181	1146	4.70
6	A	953	924	7.06
7	A	617	598	88.90
8	A	473	458	0.95
9	A	390	378	66.42
10	B	3651	3541	25.45
11	B	3534	3428	30.65
12	B	1610	1561	171.72
13	B	1414	1372	180.77
14	B	1055	1023	26.23
15	B	788	764	89.18
16	B	584	567	131.92
17	B	548	531	143.87
18	B	441	428	62.72

Unscaled Zero Point Vibrational Energy (zpe) 13927.5 cm^-1
Scaled (by 0.97) Zero Point Vibrational Energy (zpe) 13509.7 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 B3LYPultrafine/cc-pVDZ

A	B	C
0.36912	0.34381	0.17998

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

Geometric Data calculated at B3LYPultrafine/cc-pVDZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.146
O2	0.000	0.000	1.365
N3	0.000	1.165	-0.618
N4	0.000	-1.165	-0.618
H5	0.246	1.981	-0.066
H6	0.491	1.120	-1.506
H7	-0.246	-1.981	-0.066
H8	-0.491	-1.120	-1.506

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2187	1.3926	1.3926	2.0078	2.0558	2.0078	2.0558
O2	1.2187		2.2992	2.2992	2.4564	3.1207	2.4564	3.1207
N3	1.3926	2.2992		2.3291	1.0159	1.0164	3.2033	2.5002
N4	1.3926	2.2992	2.3291		3.2033	2.5002	1.0159	1.0164
H5	2.0078	2.4564	1.0159	3.2033		1.6957	3.9932	3.4982
H6	2.0558	3.1207	1.0164	2.5002	1.6957		3.4982	2.4466
H7	2.0078	2.4564	3.2033	1.0159	3.9932	3.4982		1.6957
H8	2.0558	3.1207	2.5002	1.0164	3.4982	2.4466	1.6957

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	112.002	C1	N3	H6	116.294
C1	N4	H7	112.002	C1	N4	H8	116.294
O2	C1	N3	123.259	O2	C1	N4	123.259
N3	C1	N4	113.482	H5	N3	H6	113.104
H7	N4	H8	113.104

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.126
2	O	-0.275
3	N	-0.122
4	N	-0.122
5	H	0.104
6	H	0.093
7	H	0.104
8	H	0.093

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	-3.460	3.460
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.968	3.380	0.000
y	3.380	-17.889	0.000
z	0.000	0.000	-24.691

Traceless
	x	y	z
x	-2.677	3.380	0.000
y	3.380	6.441	0.000
z	0.000	0.000	-3.763

Polar
3z²-r²	-7.527
x²-y²	-6.079
xy	3.380
xz	0.000
yz	0.000

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

	x	y	z
x	2.270	0.261	0.000
y	0.261	4.811	0.000
z	0.000	0.000	4.815

<r²> (average value of r²) Å²

<r²>	68.722
(<r²>)^1/2	8.290

Conformer 2 (CS)

Jump to S1C1 S1C3

Energy calculated at B3LYPultrafine/cc-pVDZ

	hartrees
Energy at 0K	-225.279300
Energy at 298.15K	-225.285136
HF Energy	-225.279300
Nuclear repulsion energy	123.245300

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 B3LYPultrafine/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3679	3569	24.26
2	A'	3560	3454	7.04
3	A'	1816	1762	379.15
4	A'	1611	1562	13.84
5	A'	1174	1139	4.92
6	A'	960	932	8.61
7	A'	772	748	36.16
8	A'	542	525	62.63
9	A'	484	470	68.68
10	A'	437	424	218.53
11	A"	3677	3567	31.78
12	A"	3551	3444	27.86
13	A"	1599	1551	194.54
14	A"	1416	1374	176.51
15	A"	1020	989	24.19
16	A"	574	557	30.79
17	A"	443	430	91.72
18	A"	203	197	30.47

Unscaled Zero Point Vibrational Energy (zpe) 13759.5 cm^-1
Scaled (by 0.97) Zero Point Vibrational Energy (zpe) 13346.7 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 B3LYPultrafine/cc-pVDZ

A	B	C
0.37203	0.34230	0.17947

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

Geometric Data calculated at B3LYPultrafine/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.010	0.142	0.000
O2	0.043	1.362	0.000
N3	0.043	-0.608	1.168
N4	0.043	-0.608	-1.168
H5	-0.184	-0.068	1.996
H6	-0.325	-1.553	1.163
H7	-0.184	-0.068	-1.996
H8	-0.325	-1.553	-1.163

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2203	1.3882	1.3882	2.0159	2.0826	2.0159	2.0826
O2	1.2203		2.2900	2.2900	2.4656	3.1598	2.4656	3.1598
N3	1.3882	2.2900		2.3352	1.0141	1.0141	3.2169	2.5415
N4	1.3882	2.2900	2.3352		3.2169	2.5415	1.0141	1.0141
H5	2.0159	2.4656	1.0141	3.2169		1.7081	3.9911	3.4928
H6	2.0826	3.1598	1.0141	2.5415	1.7081		3.4928	2.3256
H7	2.0159	2.4656	3.2169	1.0141	3.9911	3.4928		1.7081
H8	2.0826	3.1598	2.5415	1.0141	3.4928	2.3256	1.7081

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	113.187	C1	N3	H6	119.397
C1	N4	H7	113.187	C1	N4	H8	119.397
O2	C1	N3	122.650	O2	C1	N4	122.650
N3	C1	N4	114.514	H5	N3	H6	114.744
H7	N4	H8	114.744

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.131
2	O	-0.283
3	N	-0.112
4	N	-0.112
5	H	0.105
6	H	0.083
7	H	0.105
8	H	0.083

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

	x	y	z	Total
	-1.772	-3.767	0.000	4.164
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.550	1.800	0.000
y	1.800	-24.161	0.000
z	0.000	0.000	-17.320

Traceless
	x	y	z
x	-3.809	1.800	0.000
y	1.800	-3.226	0.000
z	0.000	0.000	7.035

Polar
3z²-r²	14.071
x²-y²	-0.389
xy	1.800
xz	0.000
yz	0.000

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

	x	y	z
x	2.163	0.204	0.000
y	0.204	4.841	0.000
z	0.000	0.000	4.843

<r²> (average value of r²) Å²

<r²>	68.791
(<r²>)^1/2	8.294

Conformer 3 (C2V)

Jump to S1C1 S1C2

Energy calculated at B3LYPultrafine/cc-pVDZ

	hartrees
Energy at 0K	-225.278037
Energy at 298.15K
HF Energy	-225.278037
Nuclear repulsion energy	123.438576

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 B3LYPultrafine/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3741	3628	41.04
2	A₁	3602	3494	4.40
3	A₁	1808	1754	420.48
4	A₁	1587	1539	2.90
5	A₁	1133	1099	0.62
6	A₁	973	944	7.80
7	A₁	476	461	2.97
8	A₂	375	364	0.00
9	A₂	433i	420i	0.00
10	B₁	772	749	6.88
11	B₁	566	549	9.52
12	B₁	343i	333i	413.90
13	B₂	3739	3626	43.68
14	B₂	3592	3485	51.33
15	B₂	1592	1544	295.35
16	B₂	1419	1377	167.08
17	B₂	979	950	13.72
18	B₂	564	547	14.23

Unscaled Zero Point Vibrational Energy (zpe) 13070.3 cm^-1
Scaled (by 0.97) Zero Point Vibrational Energy (zpe) 12678.2 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 B3LYPultrafine/cc-pVDZ

A	B	C
0.37287	0.34502	0.17920

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

Geometric Data calculated at B3LYPultrafine/cc-pVDZ

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	0.143
O2	0.000	1.366
N3	1.160	-0.600
N4	-1.160	-0.600
H5	2.031	-0.087
H6	1.185	-1.609
H7	-2.031	-0.087
H8	-1.185	-1.609

Atom - Atom Distances (Å)

	C1	O2	N3	N4	H5	H6	H7	H8
C1		1.2225	1.3781	1.3781	2.0436	2.1157	2.0436	2.1157
O2	1.2225		2.2827	2.2827	2.4968	3.2024	2.4968	3.2024
N3	1.3781	2.2827		2.3210	1.0100	1.0096	3.2320	2.5536
N4	1.3781	2.2827	2.3210		3.2320	2.5536	1.0100	1.0096
H5	2.0436	2.4968	1.0100	3.2320		1.7412	4.0612	3.5579
H6	2.1157	3.2024	1.0096	2.5536	1.7412		3.5579	2.3704
H7	2.0436	2.4968	3.2320	1.0100	4.0612	3.5579		1.7412
H8	2.1157	3.2024	2.5536	1.0096	3.5579	2.3704	1.7412

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	116.845	C1	N3	H6	124.039
C1	N4	H7	116.845	C1	N4	H8	124.039
O2	C1	N3	122.637	O2	C1	N4	122.637
N3	C1	N4	114.726	H5	N3	H6	119.115
H7	N4	H8	119.115

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.145
2	O	-0.294
3	N	-0.111
4	N	-0.111
5	H	0.105
6	H	0.080
7	H	0.105
8	H	0.080

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	-4.230	4.230
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.041	0.000	0.000
y	0.000	-16.302	0.000
z	0.000	0.000	-23.478

Traceless
	x	y	z
x	-5.151	0.000	0.000
y	0.000	7.957	0.000
z	0.000	0.000	-2.806

Polar
3z²-r²	-5.612
x²-y²	-8.739
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	2.017	0.000	0.000
y	0.000	4.833	0.000
z	0.000	0.000	4.838

<r²> (average value of r²) Å²

<r²>	68.685
(<r²>)^1/2	8.288

All results from a given calculation for NH₂CONH₂ (Urea)

using model chemistry: B3LYPultrafine/cc-pVDZ

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: B3LYPultrafine/cc-pVDZ

States and conformations

Conformer 1 (C2)

Conformer 2 (CS)

Conformer 3 (C2V)

All results from a given calculation for NH₂CONH₂ (Urea)