	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: B3PW91/cc-pVDZ

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 B3PW91/cc-pVDZ

	hartrees
Energy at 0K	-169.809974
Energy at 298.15K	-169.813972
HF Energy	-169.809974
Nuclear repulsion energy	70.714768

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'	3839	3704	74.46
2	A'	3517	3394	4.20
3	A'	3019	2914	73.17
4	A'	1788	1726	194.57
5	A'	1417	1368	21.71
6	A'	1337	1290	159.51
7	A'	1192	1150	40.38
8	A'	1073	1035	200.29
9	A'	619	597	0.93
10	A"	1039	1003	3.86
11	A"	828	799	55.83
12	A"	400	386	64.00

Unscaled Zero Point Vibrational Energy (zpe) 10033.5 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 9682.3 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/cc-pVDZ

A	B	C
2.60761	0.37052	0.32442

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	0.374
O2	-1.004	-0.532
N3	1.200	-0.022
H4	-0.343	1.428
H5	-1.845	-0.057
H6	1.821	0.791

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3522	1.2635	1.1081	1.8952	1.8685
O2	1.3522		2.2618	2.0680	0.9658	3.1195
N3	1.2635	2.2618		2.1172	3.0453	1.0235
H4	1.1081	2.0680	2.1172		2.1128	2.2562
H5	1.8952	0.9658	3.0453	2.1128		3.7636
H6	1.8685	3.1195	1.0235	2.2562	3.7636

picture of hydroxymethylimine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	108.542	C1	N3	H6	109.119
O2	C1	N3	119.655	O2	C1	H4	114.034
N3	C1	H4	126.312

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.099
2	O	-0.160
3	N	-0.207
4	H	0.012
5	H	0.155
6	H	0.099

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

	x	y	z	Total
	-2.026	2.992	0.000	3.614
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-13.645	1.139	0.000
y	1.139	-17.543	0.000
z	0.000	0.000	-18.303

Traceless
	x	y	z
x	4.278	1.139	0.000
y	1.139	-1.569	0.000
z	0.000	0.000	-2.710

Polar
3z²-r²	-5.420
x²-y²	3.898
xy	1.139
xz	0.000
yz	0.000

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

	x	y	z
x	4.777	0.013	0.000
y	0.013	2.901	0.000
z	0.000	0.000	1.608

<r²> (average value of r²) Å²

<r²>	41.055
(<r²>)^1/2	6.407

Conformer 2 (CS OH down)

Jump to S1C1 S1C3

Energy calculated at B3PW91/cc-pVDZ

	hartrees
Energy at 0K	-169.819719
Energy at 298.15K	-169.823879
HF Energy	-169.819719
Nuclear repulsion energy	71.072440

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'	3717	3587	45.66
2	A'	3517	3394	4.04
3	A'	3105	2997	38.77
4	A'	1762	1700	256.36
5	A'	1397	1348	27.54
6	A'	1374	1326	0.16
7	A'	1195	1153	109.40
8	A'	1083	1045	157.31
9	A'	582	562	50.05
10	A"	1048	1011	0.42
11	A"	829	800	22.61
12	A"	644	621	172.74

Unscaled Zero Point Vibrational Energy (zpe) 10125.5 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 9771.1 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 B3PW91/cc-pVDZ

A	B	C
2.35361	0.38417	0.33026

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	0.417
O2	-1.113	-0.335
N3	1.158	-0.098
H4	-0.269	1.486
H5	-0.804	-1.259
H6	1.872	0.635

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3429	1.2673	1.1024	1.8588	1.8845
O2	1.3429		2.2828	2.0066	0.9745	3.1381
N3	1.2673	2.2828		2.1324	2.2791	1.0234
H4	1.1024	2.0066	2.1324		2.7965	2.3044
H5	1.8588	0.9745	2.2791	2.7965		3.2779
H6	1.8845	3.1381	1.0234	2.3044	3.2779

picture of hydroxymethylimine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	105.557	C1	N3	H6	110.256
O2	C1	N3	121.959	O2	C1	H4	109.895
N3	C1	H4	128.146

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.126
2	O	-0.181
3	N	-0.249
4	H	0.039
5	H	0.162
6	H	0.103

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

	x	y	z	Total
	0.020	0.875	0.000	0.875
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-18.970	3.080	0.000
y	3.080	-13.946	0.000
z	0.000	0.000	-18.302

Traceless
	x	y	z
x	-2.846	3.080	0.000
y	3.080	4.690	0.000
z	0.000	0.000	-1.844

Polar
3z²-r²	-3.688
x²-y²	-5.024
xy	3.080
xz	0.000
yz	0.000

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

	x	y	z
x	4.274	0.115	0.000
y	0.115	3.321	0.000
z	0.000	0.000	1.606

<r²> (average value of r²) Å²

<r²>	40.378
(<r²>)^1/2	6.354

Conformer 3 (CS CH up)

Jump to S1C1 S1C2

Energy calculated at B3PW91/cc-pVDZ

	hartrees
Energy at 0K	-169.814912
Energy at 298.15K	-169.819018
HF Energy	-169.814912
Nuclear repulsion energy	70.685265

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'	3756	3625	29.03
2	A'	3424	3304	5.36
3	A'	3169	3058	12.96
4	A'	1761	1700	260.49
5	A'	1397	1348	1.69
6	A'	1356	1308	27.29
7	A'	1133	1093	251.84
8	A'	1104	1066	26.15
9	A'	583	562	35.04
10	A"	1069	1031	65.66
11	A"	849	819	46.24
12	A"	545	526	73.74

Unscaled Zero Point Vibrational Energy (zpe) 10073.0 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 9720.4 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 B3PW91/cc-pVDZ

A	B	C
2.24082	0.37717	0.32283

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	0.438
O2	-1.102	-0.349
N3	1.226	0.121
H4	-0.302	1.493
H5	-0.817	-1.277
H6	1.350	-0.901

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3536	1.2663	1.0982	1.8992	1.9015
O2	1.3536		2.3749	2.0083	0.9712	2.5134
N3	1.2663	2.3749		2.0537	2.4757	1.0302
H4	1.0982	2.0083	2.0537		2.8180	2.9094
H5	1.8992	0.9712	2.4757	2.8180		2.1991
H6	1.9015	2.5134	1.0302	2.9094	2.1991

picture of hydroxymethylimine state 1 conformation 3

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	108.446	C1	N3	H6	111.370
O2	C1	N3	130.026	O2	C1	H4	109.559
N3	C1	H4	120.415

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.114
2	O	-0.180
3	N	-0.229
4	H	0.068
5	H	0.148
6	H	0.078

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

	x	y	z	Total
	-0.989	-1.824	0.000	2.075
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.303	-1.731	0.000
y	-1.731	-12.925	0.000
z	0.000	0.000	-18.290

Traceless
	x	y	z
x	-6.696	-1.731	0.000
y	-1.731	7.372	0.000
z	0.000	0.000	-0.676

Polar
3z²-r²	-1.352
x²-y²	-9.378
xy	-1.731
xz	0.000
yz	0.000

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

	x	y	z
x	4.015	-0.190	0.000
y	-0.190	3.518	0.000
z	0.000	0.000	1.629

<r²> (average value of r²) Å²

<r²>	40.857
(<r²>)^1/2	6.392