CCCBDB calculation results Page

using model chemistry: B3PW91/cc-pVDZ

States and conformations

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	Planar	¹A^'
1	2	no	Non-Planar	¹A

State

Conformation

minimum conformation

conformer description

state description

yes

Planar

¹A^'

Non-Planar

¹A

Conformer 1 (Planar)

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Energy calculated at B3PW91/cc-pVDZ

	hartrees
Energy at 0K	-169.839664
Energy at 298.15K	-169.843163
HF Energy	-169.839664
Nuclear repulsion energy	71.094623

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3734	3603	43.05
2	A'	3582	3457	30.99
3	A'	2931	2828	119.70
4	A'	1847	1782	374.19
5	A'	1584	1528	67.39
6	A'	1409	1360	4.67
7	A'	1279	1234	86.85
8	A'	1051	1014	1.37
9	A'	563	544	11.17
10	A"	1044	1007	0.63
11	A"	653	630	15.58
12	A"	98	94	205.60

Unscaled Zero Point Vibrational Energy (zpe) 9886.8 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 9540.8 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/cc-pVDZ

A	B	C
2.44274	0.37794	0.32730

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

Geometric Data calculated at B3PW91/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.419
O2	1.199	0.237
N3	-0.937	-0.565
H4	-0.467	1.434
H5	-0.637	-1.533
H6	-1.926	-0.355

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.2125	1.3590	1.1181	2.0534	2.0750
O2	1.2125		2.2821	2.0513	2.5510	3.1801
N3	1.3590	2.2821		2.0544	1.0134	1.0104
H4	1.1181	2.0513	2.0544		2.9728	2.3084
H5	2.0534	2.5510	1.0134	2.9728		1.7460
H6	2.0750	3.1801	1.0104	2.3084	1.7460

picture of formamide state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	119.173	C1	N3	H6	121.579
O2	C1	N3	125.019	O2	C1	H4	123.276
N3	C1	H4	111.705	H5	N3	H6	119.248

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.169
2	O	-0.272
3	N	-0.134
4	H	0.006
5	H	0.118
6	H	0.113

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

	x	y	z	Total
	-3.720	-0.804	0.000	3.806
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-17.545	0.008	0.000
y	0.008	-14.627	0.000
z	0.000	0.000	-18.234

Traceless
	x	y	z
x	-1.115	0.008	0.000
y	0.008	3.263	0.000
z	0.000	0.000	-2.148

Polar
3z²-r²	-4.296
x²-y²	-2.918
xy	0.008
xz	0.000
yz	0.000

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

	x	y	z
x	4.135	0.246	0.000
y	0.246	3.398	0.000
z	0.000	0.000	1.585

<r²> (average value of r²) Å²

<r²>	40.750
(<r²>)^1/2	6.384

Conformer 2 (Non-Planar)

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	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 CHONH2 (formamide)

using model chemistry: B3PW91/cc-pVDZ

States and conformations

Conformer 1 (Planar)

Conformer 2 (Non-Planar)

All results from a given calculation for CHONH₂ (formamide)