CCCBDB calculation results Page

using model chemistry: B3PW91/6-31+G**

States and conformations

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS	¹A^'
1	2	no	C1	¹A

State

Conformation

minimum conformation

conformer description

state description

yes

¹A^'

¹A

Conformer 1 (CS)

Jump to S1C2

Energy calculated at B3PW91/6-31+G**

	hartrees
Energy at 0K	-245.067083
Energy at 298.15K	-245.071524
HF Energy	-245.067083
Nuclear repulsion energy	123.412643

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 B3PW91/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3837	3684	96.54
2	A'	3801	3649	81.33
3	A'	3656	3510	64.27
4	A'	1847	1773	603.87
5	A'	1622	1557	147.82
6	A'	1441	1384	168.28
7	A'	1227	1178	194.65
8	A'	1080	1036	34.11
9	A'	970	932	41.98
10	A'	582	559	35.22
11	A'	487	467	7.69
12	A"	778	747	26.50
13	A"	590	567	63.19
14	A"	479	460	77.89
15	A"	92	88	250.14

Unscaled Zero Point Vibrational Energy (zpe) 11243.9 cm^-1
Scaled (by 0.9601) Zero Point Vibrational Energy (zpe) 10795.3 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 B3PW91/6-31+G**

A	B	C
0.38571	0.36180	0.18669

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

Geometric Data calculated at B3PW91/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.127
O2	-0.068	1.342
N3	1.142	-0.602
O4	-1.091	-0.683
H5	2.019	-0.113
H6	1.121	-1.607
H7	-1.858	-0.093

Atom - Atom Distances (Å)

	C1	O2	N3	O4	H5	H6	H7
C1		1.2166	1.3545	1.3592	2.0336	2.0650	1.8708
O2	1.2166		2.2892	2.2688	2.5439	3.1796	2.2938
N3	1.3545	2.2892		2.2345	1.0050	1.0057	3.0424
O4	1.3592	2.2688	2.2345		3.1627	2.3974	0.9675
H5	2.0336	2.5439	1.0050	3.1627		1.7442	3.8773
H6	2.0650	3.1796	1.0057	2.3974	1.7442		3.3415
H7	1.8708	2.2938	3.0424	0.9675	3.8773	3.3415

picture of Carbamic acid state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	118.305	C1	N3	H6	121.363
C1	O4	H7	105.810	O2	C1	N3	125.754
O2	C1	O4	123.388	N3	C1	O4	110.858
H5	N3	H6	120.331

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	0.612
2	O	-0.531
3	N	-0.633
4	O	-0.497
5	H	0.338
6	H	0.333
7	H	0.379

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

	x	y	z	Total
	0.855	-2.434	0.000	2.580
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-15.341	-2.505	0.000
y	-2.505	-26.723	0.000
z	0.000	0.000	-24.428

Traceless
	x	y	z
x	10.235	-2.505	0.000
y	-2.505	-6.838	0.000
z	0.000	0.000	-3.396

Polar
3z²-r²	-6.793
x²-y²	11.382
xy	-2.505
xz	0.000
yz	0.000

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

	x	y	z
x	4.646	-0.331	0.000
y	-0.331	4.819	0.000
z	0.000	0.000	2.842

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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 NH2COOH (Carbamic acid)

using model chemistry: B3PW91/6-31+G**

States and conformations

Conformer 1 (CS)

All results from a given calculation for NH₂COOH (Carbamic acid)