	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: B3LYPultrafine/6-31G*

19 10 17 12 22

States and conformations

State	Conformation	minimum conformation	conformer description	state description
1	1	no	CS H all up	¹A^'
1	2	yes	CS OH down	¹A^'
1	3	no	CS CH up	¹A^'

Conformer 1 (CS H all up)

Jump to S1C2 S1C3

Energy calculated at B3LYPultrafine/6-31G*

	hartrees
Energy at 0K	-169.856133
Energy at 298.15K	-169.860111
HF Energy	-169.856133
Nuclear repulsion energy	70.624726

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/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3772	3614	50.19
2	A'	3503	3356	1.21
3	A'	3036	2909	74.62
4	A'	1786	1711	186.04
5	A'	1455	1394	16.52
6	A'	1350	1293	166.76
7	A'	1213	1162	61.62
8	A'	1073	1028	205.35
9	A'	619	593	1.25
10	A"	1044	1000	7.02
11	A"	833	798	62.98
12	A"	389	372	70.32

Unscaled Zero Point Vibrational Energy (zpe) 10036.4 cm^-1
Scaled (by 0.958) Zero Point Vibrational Energy (zpe) 9614.8 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 B3LYPultrafine/6-31G*

A	B	C
2.62367	0.36846	0.32309

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

Geometric Data calculated at B3LYPultrafine/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.375
O2	-1.005	-0.536
N3	1.202	-0.015
H4	-0.345	1.420
H5	-1.855	-0.071
H6	1.826	0.792

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3568	1.2633	1.1001	1.9076	1.8733
O2	1.3568		2.2672	2.0646	0.9687	3.1273
N3	1.2633	2.2672		2.1097	3.0567	1.0204
H4	1.1001	2.0646	2.1097		2.1220	2.2605
H5	1.9076	0.9687	3.0567	2.1220		3.7809
H6	1.8733	3.1273	1.0204	2.2605	3.7809

picture of hydroxymethylimine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	109.089	C1	N3	H6	109.771
O2	C1	N3	119.789	O2	C1	H4	113.940
N3	C1	H4	126.271

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/6-31G* Charges (e)

Number	Element	Mulliken
1	C	0.242
2	O	-0.528
3	N	-0.530
4	H	0.115
5	H	0.409
6	H	0.293

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

	x	y	z	Total
	-2.068	3.171	0.000	3.786
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-13.648	1.232	0.000
y	1.232	-17.740	0.000
z	0.000	0.000	-18.460

Traceless
	x	y	z
x	4.452	1.232	0.000
y	1.232	-1.686	0.000
z	0.000	0.000	-2.766

Polar
3z²-r²	-5.532
x²-y²	4.092
xy	1.232
xz	0.000
yz	0.000

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

	x	y	z
x	4.843	0.045	0.000
y	0.045	2.850	0.000
z	0.000	0.000	1.449

<r²> (average value of r²) Å²

<r²>	41.253
(<r²>)^1/2	6.423

Conformer 2 (CS OH down)

Jump to S1C1 S1C3

Energy calculated at B3LYPultrafine/6-31G*

	hartrees
Energy at 0K	-169.866561
Energy at 298.15K	-169.870717
HF Energy	-169.866561
Nuclear repulsion energy	70.977911

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/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3665	3512	34.54
2	A'	3506	3359	1.03
3	A'	3130	2999	40.36
4	A'	1754	1681	253.40
5	A'	1424	1364	30.88
6	A'	1392	1334	4.49
7	A'	1210	1159	101.96
8	A'	1086	1040	170.59
9	A'	590	565	49.62
10	A"	1055	1010	0.01
11	A"	833	798	25.53
12	A"	647	620	197.80

Unscaled Zero Point Vibrational Energy (zpe) 10145.2 cm^-1
Scaled (by 0.958) Zero Point Vibrational Energy (zpe) 9719.1 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 B3LYPultrafine/6-31G*

A	B	C
2.36382	0.38197	0.32884

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

Geometric Data calculated at B3LYPultrafine/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.418
O2	-1.115	-0.338
N3	1.160	-0.092
H4	-0.270	1.478
H5	-0.811	-1.267
H6	1.877	0.634

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3472	1.2677	1.0939	1.8701	1.8894
O2	1.3472		2.2885	2.0032	0.9768	3.1458
N3	1.2677	2.2885		2.1243	2.2951	1.0202
H4	1.0939	2.0032	2.1243		2.7978	2.3073
H5	1.8701	0.9768	2.2951	2.7978		3.2924
H6	1.8894	3.1458	1.0202	2.3073	3.2924

picture of hydroxymethylimine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	106.061	C1	N3	H6	110.889
O2	C1	N3	122.105	O2	C1	H4	109.857
N3	C1	H4	128.038

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/6-31G* Charges (e)

Number	Element	Mulliken
1	C	0.267
2	O	-0.543
3	N	-0.577
4	H	0.145
5	H	0.410
6	H	0.297

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

	x	y	z	Total
	0.084	0.944	0.000	0.947
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-19.250	3.282	0.000
y	3.282	-13.942	0.000
z	0.000	0.000	-18.458

Traceless
	x	y	z
x	-3.050	3.282	0.000
y	3.282	4.912	0.000
z	0.000	0.000	-1.862

Polar
3z²-r²	-3.724
x²-y²	-5.308
xy	3.282
xz	0.000
yz	0.000

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

	x	y	z
x	4.301	0.133	0.000
y	0.133	3.266	0.000
z	0.000	0.000	1.442

<r²> (average value of r²) Å²

<r²>	40.592
(<r²>)^1/2	6.371

Conformer 3 (CS CH up)

Jump to S1C1 S1C2

Energy calculated at B3LYPultrafine/6-31G*

	hartrees
Energy at 0K	-169.861180
Energy at 298.15K	-169.865271
HF Energy	-169.861180
Nuclear repulsion energy	70.523115

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/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3699	3544	17.86
2	A'	3412	3268	9.31
3	A'	3197	3063	14.97
4	A'	1751	1677	255.60
5	A'	1426	1366	0.81
6	A'	1371	1313	25.07
7	A'	1134	1087	258.87
8	A'	1098	1052	48.28
9	A'	591	567	34.83
10	A"	1080	1034	64.54
11	A"	848	813	56.52
12	A"	536	514	85.21

Unscaled Zero Point Vibrational Energy (zpe) 10071.6 cm^-1
Scaled (by 0.958) Zero Point Vibrational Energy (zpe) 9648.6 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/6-31G*

A	B	C
2.25462	0.37359	0.32048

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

Geometric Data calculated at B3LYPultrafine/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.437
O2	-1.105	-0.355
N3	1.229	0.130
H4	-0.306	1.483
H5	-0.830	-1.289
H6	1.379	-0.886

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3599	1.2665	1.0893	1.9154	1.9112
O2	1.3599		2.3838	2.0041	0.9737	2.5405
N3	1.2665	2.3838		2.0457	2.5002	1.0269
H4	1.0893	2.0041	2.0457		2.8209	2.9068
H5	1.9154	0.9737	2.5002	2.8209		2.2456
H6	1.9112	2.5405	1.0269	2.9068	2.2456

picture of hydroxymethylimine state 1 conformation 3

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	109.207	C1	N3	H6	112.470
O2	C1	N3	130.324	O2	C1	H4	109.324
N3	C1	H4	120.353

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/6-31G* Charges (e)

Number	Element	Mulliken
1	C	0.235
2	O	-0.537
3	N	-0.534
4	H	0.170
5	H	0.396
6	H	0.270

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

	x	y	z	Total
	-0.953	-1.937	0.000	2.159
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.661	-1.874	0.000
y	-1.874	-12.944	0.000
z	0.000	0.000	-18.464

Traceless
	x	y	z
x	-6.957	-1.874	0.000
y	-1.874	7.618	0.000
z	0.000	0.000	-0.661

Polar
3z²-r²	-1.322
x²-y²	-9.717
xy	-1.874
xz	0.000
yz	0.000

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

	x	y	z
x	4.056	-0.176	0.000
y	-0.176	3.476	0.000
z	0.000	0.000	1.463

<r²> (average value of r²) Å²

<r²>	41.200
(<r²>)^1/2	6.419