	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: PBEPBEultrafine/aug-cc-pVTZ

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 PBEPBEultrafine/aug-cc-pVTZ

	hartrees
Energy at 0K	-169.747971
Energy at 298.15K	-169.751945
HF Energy	-169.747971
Nuclear repulsion energy	70.407592

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 PBEPBEultrafine/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3711	3670	60.43
2	A'	3444	3405	11.08
3	A'	2943	2910	62.18
4	A'	1695	1676	205.05
5	A'	1354	1339	11.88
6	A'	1281	1266	154.66
7	A'	1149	1136	30.18
8	A'	1015	1004	220.99
9	A'	597	591	1.80
10	A"	983	972	1.54
11	A"	796	787	68.26
12	A"	427	422	55.77

Unscaled Zero Point Vibrational Energy (zpe) 9697.7 cm^-1
Scaled (by 0.9888) Zero Point Vibrational Energy (zpe) 9589.0 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 PBEPBEultrafine/aug-cc-pVTZ

A	B	C
2.58910	0.36704	0.32147

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

Geometric Data calculated at PBEPBEultrafine/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.380
O2	-1.007	-0.538
N3	1.203	-0.016
H4	-0.347	1.428
H5	-1.858	-0.070
H6	1.840	0.784

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3626	1.2665	1.1045	1.9114	1.8839
O2	1.3626		2.2707	2.0744	0.9714	3.1391
N3	1.2665	2.2707		2.1188	3.0613	1.0233
H4	1.1045	2.0744	2.1188		2.1277	2.2796
H5	1.9114	0.9714	3.0613	2.1277		3.7951
H6	1.8839	3.1391	1.0233	2.2796	3.7951

picture of hydroxymethylimine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	108.804	C1	N3	H6	110.266
O2	C1	N3	119.418	O2	C1	H4	114.049
N3	C1	H4	126.533

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.022
2	O	-0.227
3	N	-0.404
4	H	0.371
5	H	0.164
6	H	0.118

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

	x	y	z	Total
	-2.020	2.965	0.000	3.587
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-14.482	1.245	0.000
y	1.245	-18.398	0.000
z	0.000	0.000	-19.285

Traceless
	x	y	z
x	4.360	1.245	0.000
y	1.245	-1.514	0.000
z	0.000	0.000	-2.845

Polar
3z²-r²	-5.691
x²-y²	3.916
xy	1.245
xz	0.000
yz	0.000

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

	x	y	z
x	6.047	-0.019	0.000
y	-0.019	4.211	0.000
z	0.000	0.000	3.148

<r²> (average value of r²) Å²

<r²>	41.904
(<r²>)^1/2	6.473

Conformer 2 (CS OH down)

Jump to S1C1 S1C3

Energy calculated at PBEPBEultrafine/aug-cc-pVTZ

	hartrees
Energy at 0K	-169.755936
Energy at 298.15K	-169.760042
HF Energy	-169.755936
Nuclear repulsion energy	70.753730

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 PBEPBEultrafine/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3590	3550	34.61
2	A'	3440	3401	7.77
3	A'	3022	2988	30.34
4	A'	1665	1646	265.96
5	A'	1337	1322	17.91
6	A'	1329	1314	1.12
7	A'	1145	1132	94.42
8	A'	1031	1020	168.06
9	A'	567	561	45.49
10	A"	998	987	2.02
11	A"	797	788	29.43
12	A"	626	619	152.48

Unscaled Zero Point Vibrational Energy (zpe) 9773.0 cm^-1
Scaled (by 0.9888) Zero Point Vibrational Energy (zpe) 9663.5 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 PBEPBEultrafine/aug-cc-pVTZ

A	B	C
2.34316	0.37993	0.32692

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

Geometric Data calculated at PBEPBEultrafine/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.420
O2	-1.118	-0.340
N3	1.163	-0.093
H4	-0.267	1.487
H5	-0.813	-1.271
H6	1.887	0.630

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3520	1.2709	1.0991	1.8763	1.8986
O2	1.3520		2.2941	2.0149	0.9799	3.1577
N3	1.2709	2.2941		2.1303	2.3000	1.0233
H4	1.0991	2.0149	2.1303		2.8109	2.3179
H5	1.8763	0.9799	2.3000	2.8109		3.3018
H6	1.8986	3.1577	1.0233	2.3179	3.3018

picture of hydroxymethylimine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	106.052	C1	N3	H6	111.237
O2	C1	N3	121.975	O2	C1	H4	110.157
N3	C1	H4	127.868

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.052
2	O	-0.252
3	N	-0.426
4	H	0.442
5	H	0.188
6	H	0.100

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

	x	y	z	Total
	-0.045	0.949	0.000	0.950
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-19.852	3.211	0.000
y	3.211	-14.740	0.000
z	0.000	0.000	-19.276

Traceless
	x	y	z
x	-2.844	3.211	0.000
y	3.211	4.824	0.000
z	0.000	0.000	-1.980

Polar
3z²-r²	-3.960
x²-y²	-5.112
xy	3.211
xz	0.000
yz	0.000

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

	x	y	z
x	5.567	0.094	0.000
y	0.094	4.490	0.000
z	0.000	0.000	3.134

<r²> (average value of r²) Å²

<r²>	41.237
(<r²>)^1/2	6.422

Conformer 3 (CS CH up)

Jump to S1C1 S1C2

Energy calculated at PBEPBEultrafine/aug-cc-pVTZ

	hartrees
Energy at 0K	-169.750595
Energy at 298.15K	-169.754640
HF Energy	-169.750595
Nuclear repulsion energy	70.284271

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 PBEPBEultrafine/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3634	3593	25.45
2	A'	3352	3314	9.35
3	A'	3077	3043	9.48
4	A'	1667	1648	262.33
5	A'	1357	1342	0.80
6	A'	1296	1282	32.25
7	A'	1077	1065	244.47
8	A'	1037	1026	50.83
9	A'	566	560	27.57
10	A"	1022	1010	66.08
11	A"	813	804	40.51
12	A"	527	521	60.34

Unscaled Zero Point Vibrational Energy (zpe) 9712.5 cm^-1
Scaled (by 0.9888) Zero Point Vibrational Energy (zpe) 9603.7 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 PBEPBEultrafine/aug-cc-pVTZ

A	B	C
2.23380	0.37136	0.31842

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

Geometric Data calculated at PBEPBEultrafine/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.439
O2	-1.109	-0.357
N3	1.231	0.130
H4	-0.309	1.490
H5	-0.825	-1.292
H6	1.390	-0.887

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3659	1.2695	1.0954	1.9179	1.9217
O2	1.3659		2.3908	2.0135	0.9764	2.5550
N3	1.2695	2.3908		2.0549	2.5004	1.0300
H4	1.0954	2.0135	2.0549		2.8295	2.9225
H5	1.9179	0.9764	2.5004	2.8295		2.2522
H6	1.9217	2.5550	1.0300	2.9225	2.2522

picture of hydroxymethylimine state 1 conformation 3

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	108.795	C1	N3	H6	112.972
O2	C1	N3	130.212	O2	C1	H4	109.296
N3	C1	H4	120.492

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.056
2	O	-0.247
3	N	-0.398
4	H	0.449
5	H	0.147
6	H	0.105

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

	x	y	z	Total
	-0.978	-1.728	0.000	1.986
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.142	-1.970	0.000
y	-1.970	-13.616	0.000
z	0.000	0.000	-19.229

Traceless
	x	y	z
x	-6.719	-1.970	0.000
y	-1.970	7.569	0.000
z	0.000	0.000	-0.850

Polar
3z²-r²	-1.701
x²-y²	-9.526
xy	-1.970
xz	0.000
yz	0.000

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

	x	y	z
x	5.475	0.068	0.000
y	0.068	4.539	0.000
z	0.000	0.000	3.117

<r²> (average value of r²) Å²

<r²>	41.798
(<r²>)^1/2	6.465