	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: B1B95/6-31G(2df,p)

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 B1B95/6-31G(2df,p)

	hartrees
Energy at 0K	-169.809683
Energy at 298.15K	-169.813700
HF Energy	-169.809683
Nuclear repulsion energy	71.174935

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 B1B95/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3910	3744	75.11
2	A'	3578	3427	6.99
3	A'	3052	2923	60.35
4	A'	1808	1731	199.37
5	A'	1432	1371	17.21
6	A'	1344	1287	169.08
7	A'	1204	1153	31.80
8	A'	1077	1032	203.85
9	A'	621	594	1.43
10	A"	1054	1009	5.40
11	A"	840	804	56.02
12	A"	413	396	63.14

Unscaled Zero Point Vibrational Energy (zpe) 10165.8 cm^-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 9735.8 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 B1B95/6-31G(2df,p)

A	B	C
2.66656	0.37409	0.32807

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

Geometric Data calculated at B1B95/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.371
O2	-0.999	-0.527
N3	1.193	-0.020
H4	-0.338	1.414
H5	-1.838	-0.066
H6	1.817	0.779

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3435	1.2555	1.0966	1.8896	1.8627
O2	1.3435		2.2503	2.0507	0.9575	3.1048
N3	1.2555	2.2503		2.0980	3.0319	1.0140
H4	1.0966	2.0507	2.0980		2.1075	2.2471
H5	1.8896	0.9575	3.0319	2.1075		3.7522
H6	1.8627	3.1048	1.0140	2.2471	3.7522

picture of hydroxymethylimine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	109.264	C1	N3	H6	109.858
O2	C1	N3	119.914	O2	C1	H4	113.987
N3	C1	H4	126.099

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	0.135
2	O	-0.362
3	N	-0.433
4	H	0.099
5	H	0.318
6	H	0.243

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

	x	y	z	Total
	-2.066	2.956	0.000	3.607
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-13.652	1.122	0.000
y	1.122	-17.398	0.000
z	0.000	0.000	-18.295

Traceless
	x	y	z
x	4.195	1.122	0.000
y	1.122	-1.425	0.000
z	0.000	0.000	-2.770

Polar
3z²-r²	-5.540
x²-y²	3.746
xy	1.122
xz	0.000
yz	0.000

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

	x	y	z
x	4.813	0.060	0.000
y	0.060	2.981	0.000
z	0.000	0.000	1.874

<r²> (average value of r²) Å²

<r²>	40.685
(<r²>)^1/2	6.379

Conformer 2 (CS OH down)

Jump to S1C1 S1C3

Energy calculated at B1B95/6-31G(2df,p)

	hartrees
Energy at 0K	-169.818664
Energy at 298.15K	-169.822832
HF Energy	-169.818664
Nuclear repulsion energy	71.512902

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 B1B95/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3797	3636	47.96
2	A'	3580	3428	6.58
3	A'	3130	2998	34.36
4	A'	1778	1703	255.26
5	A'	1409	1349	29.71
6	A'	1388	1330	0.96
7	A'	1199	1148	118.04
8	A'	1088	1042	150.33
9	A'	587	562	49.99
10	A"	1067	1022	0.00
11	A"	844	808	24.40
12	A"	643	616	168.49

Unscaled Zero Point Vibrational Energy (zpe) 10254.0 cm^-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 9820.2 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 B1B95/6-31G(2df,p)

A	B	C
2.39795	0.38776	0.33379

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

Geometric Data calculated at B1B95/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.414
O2	-1.107	-0.333
N3	1.152	-0.095
H4	-0.262	1.473
H5	-0.810	-1.252
H6	1.865	0.626

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3355	1.2593	1.0914	1.8519	1.8769
O2	1.3355		2.2714	1.9942	0.9655	3.1227
N3	1.2593	2.2714		2.1117	2.2772	1.0138
H4	1.0914	1.9942	2.1117		2.7794	2.2899
H5	1.8519	0.9655	2.2772	2.7794		3.2677
H6	1.8769	3.1227	1.0138	2.2899	3.2677

picture of hydroxymethylimine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	106.076	C1	N3	H6	110.860
O2	C1	N3	122.152	O2	C1	H4	110.108
N3	C1	H4	127.741

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	0.166
2	O	-0.368
3	N	-0.490
4	H	0.127
5	H	0.318
6	H	0.246

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

	x	y	z	Total
	-0.054	0.877	0.000	0.879
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-18.887	3.061	0.000
y	3.061	-13.851	0.000
z	0.000	0.000	-18.279

Traceless
	x	y	z
x	-2.822	3.061	0.000
y	3.061	4.733	0.000
z	0.000	0.000	-1.911

Polar
3z²-r²	-3.821
x²-y²	-5.037
xy	3.061
xz	0.000
yz	0.000

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

	x	y	z
x	4.342	0.133	0.000
y	0.133	3.356	0.000
z	0.000	0.000	1.871

<r²> (average value of r²) Å²

<r²>	40.022
(<r²>)^1/2	6.326

Conformer 3 (CS CH up)

Jump to S1C1 S1C2

Energy calculated at B1B95/6-31G(2df,p)

	hartrees
Energy at 0K	-169.813481
Energy at 298.15K	-169.817590
HF Energy	-169.813481
Nuclear repulsion energy	71.141835

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 B1B95/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3833	3671	31.00
2	A'	3493	3345	4.06
3	A'	3189	3054	14.32
4	A'	1776	1700	257.55
5	A'	1413	1353	1.58
6	A'	1364	1307	25.97
7	A'	1133	1085	237.59
8	A'	1099	1053	52.45
9	A'	590	565	34.97
10	A"	1089	1043	52.45
11	A"	863	827	53.66
12	A"	540	517	72.09

Unscaled Zero Point Vibrational Energy (zpe) 10190.9 cm^-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 9759.9 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 B1B95/6-31G(2df,p)

A	B	C
2.27231	0.38158	0.32672

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

Geometric Data calculated at B1B95/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.435
O2	-1.095	-0.346
N3	1.218	0.120
H4	-0.299	1.481
H5	-0.820	-1.269
H6	1.353	-0.891

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3457	1.2585	1.0872	1.8915	1.8950
O2	1.3457		2.3599	1.9932	0.9623	2.5080
N3	1.2585	2.3599		2.0383	2.4666	1.0201
H4	1.0872	1.9932	2.0383		2.7986	2.8907
H5	1.8915	0.9623	2.4666	2.7986		2.2059
H6	1.8950	2.5080	1.0201	2.8907	2.2059

picture of hydroxymethylimine state 1 conformation 3

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	108.944	C1	N3	H6	112.118
O2	C1	N3	129.941	O2	C1	H4	109.567
N3	C1	H4	120.492

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	0.182
2	O	-0.376
3	N	-0.479
4	H	0.148
5	H	0.304
6	H	0.220

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

	x	y	z	Total
	-1.035	-1.773	0.000	2.053
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.161	-1.748	0.000
y	-1.748	-12.842	0.000
z	0.000	0.000	-18.260

Traceless
	x	y	z
x	-6.610	-1.748	0.000
y	-1.748	7.368	0.000
z	0.000	0.000	-0.758

Polar
3z²-r²	-1.517
x²-y²	-9.319
xy	-1.748
xz	0.000
yz	0.000

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

	x	y	z
x	4.092	-0.174	0.000
y	-0.174	3.581	0.000
z	0.000	0.000	1.893

<r²> (average value of r²) Å²

<r²>	40.461
(<r²>)^1/2	6.361