CCCBDB calculation results Page

using model chemistry: B2PLYP/6-31G(2df,p)

States and conformations

State	Conformation	minimum conformation	conformer description	state description
1	1	no	CS H all up	¹A^'
1	3	yes	CS CH up	¹A^'

State

Conformation

minimum conformation

conformer description

state description

CS H all up

¹A^'

yes

CS CH up

¹A^'

Conformer 1 (CS H all up)

Jump to S1C2 S1C3

Energy calculated at B2PLYP/6-31G(2df,p)

	hartrees
Energy at 0K	-169.740982
Energy at 298.15K	-169.744989
HF Energy	-169.555299
Nuclear repulsion energy	70.856020

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 B2PLYP/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3872	3697	71.79
2	A'	3558	3398	6.30
3	A'	3068	2930	55.19
4	A'	1769	1689	172.23
5	A'	1431	1367	14.11
6	A'	1345	1285	164.18
7	A'	1205	1151	41.46
8	A'	1071	1022	201.45
9	A'	618	590	1.42
10	A"	1048	1001	5.17
11	A"	840	802	55.96
12	A"	406	388	62.79

Unscaled Zero Point Vibrational Energy (zpe) 10115.2 cm^-1
Scaled (by 0.955) Zero Point Vibrational Energy (zpe) 9660.0 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 B2PLYP/6-31G(2df,p)

A	B	C
2.63637	0.37077	0.32506

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

Geometric Data calculated at B2PLYP/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.375
O2	-1.004	-0.530
N3	1.199	-0.021
H4	-0.339	1.417
H5	-1.844	-0.064
H6	1.824	0.780

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3514	1.2622	1.0958	1.8953	1.8687
O2	1.3514		2.2608	2.0572	0.9604	3.1168
N3	1.2622	2.2608		2.1049	3.0428	1.0159
H4	1.0958	2.0572	2.1049		2.1113	2.2550
H5	1.8953	0.9604	3.0428	2.1113		3.7639
H6	1.8687	3.1168	1.0159	2.2550	3.7639

picture of hydroxymethylimine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	108.959	C1	N3	H6	109.754
O2	C1	N3	119.728	O2	C1	H4	114.004
N3	C1	H4	126.268

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	0.106
2	O	-0.364
3	N	-0.402
4	H	0.100
5	H	0.318
6	H	0.242

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

	x	y	z	Total
	-2.035	3.003	0.000	3.627
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-13.845	1.107	0.000
y	1.107	-17.575	0.000
z	0.000	0.000	-18.441

Traceless
	x	y	z
x	4.162	1.107	0.000
y	1.107	-1.431	0.000
z	0.000	0.000	-2.731

Polar
3z²-r²	-5.462
x²-y²	3.729
xy	1.107
xz	0.000
yz	0.000

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

	x	y	z
x	4.854	0.069	0.000
y	0.069	2.984	0.000
z	0.000	0.000	1.863

<r²> (average value of r²) Å²

<r²>	41.058
(<r²>)^1/2	6.408

Conformer 2 (CS OH down)

Jump to S1C1 S1C3

Energy calculated at B2PLYP/6-31G(2df,p)

	hartrees
Energy at 0K	-169.740982
Energy at 298.15K	-169.744989
HF Energy	-169.555299
Nuclear repulsion energy	70.856020

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 B2PLYP/6-31G(2df,p)

Rotational Constants (cm^-1) from geometry optimized at B2PLYP/6-31G(2df,p)

A	B	C
2.63637	0.37077	0.32506

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

Geometric Data calculated at B2PLYP/6-31G(2df,p)

Point Group is C_s

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 3 (CS CH up)

Jump to S1C1 S1C2

Energy calculated at B2PLYP/6-31G(2df,p)

	hartrees
Energy at 0K	-169.745174
Energy at 298.15K	-169.749281
HF Energy	-169.559096
Nuclear repulsion energy	70.787204

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 B2PLYP/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3800	3629	31.97
2	A'	3474	3317	3.75
3	A'	3205	3061	11.94
4	A'	1734	1656	231.94
5	A'	1423	1359	0.90
6	A'	1369	1307	26.05
7	A'	1129	1078	259.28
8	A'	1094	1045	34.41
9	A'	592	565	33.10
10	A"	1090	1041	54.27
11	A"	856	818	51.07
12	A"	540	515	72.48

Unscaled Zero Point Vibrational Energy (zpe) 10152.2 cm^-1
Scaled (by 0.955) Zero Point Vibrational Energy (zpe) 9695.4 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 B2PLYP/6-31G(2df,p)

A	B	C
2.26228	0.37675	0.32296

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

Geometric Data calculated at B2PLYP/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.437
O2	-1.102	-0.350
N3	1.226	0.123
H4	-0.301	1.481
H5	-0.823	-1.274
H6	1.362	-0.890

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3543	1.2653	1.0865	1.8984	1.9020
O2	1.3543		2.3750	1.9984	0.9651	2.5228
N3	1.2653	2.3750		2.0438	2.4787	1.0218
H4	1.0865	1.9984	2.0438		2.8036	2.8966
H5	1.8984	0.9651	2.4787	2.8036		2.2182
H6	1.9020	2.5228	1.0218	2.8966	2.2182

picture of hydroxymethylimine state 1 conformation 3

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	108.700	C1	N3	H6	112.090
O2	C1	N3	130.062	O2	C1	H4	109.433
N3	C1	H4	120.505

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	0.150
2	O	-0.376
3	N	-0.447
4	H	0.150
5	H	0.304
6	H	0.219

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

	x	y	z	Total
	-0.998	-1.764	0.000	2.027
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.391	-1.804	0.000
y	-1.804	-13.007	0.000
z	0.000	0.000	-18.409

Traceless
	x	y	z
x	-6.684	-1.804	0.000
y	-1.804	7.393	0.000
z	0.000	0.000	-0.710

Polar
3z²-r²	-1.419
x²-y²	-9.385
xy	-1.804
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	-0.156	0.000
y	-0.156	3.571	0.000
z	0.000	0.000	1.884

<r²> (average value of r²) Å²

<r²>	40.895
(<r²>)^1/2	6.395

	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 HOCHNH (hydroxymethylimine)

using model chemistry: B2PLYP/6-31G(2df,p)

States and conformations

Conformer 1 (CS H all up)

Conformer 2 (CS OH down)

Conformer 3 (CS CH up)