	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: PBE1PBE/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 PBE1PBE/6-31G(2df,p)

	hartrees
Energy at 0K	-169.687501
Energy at 298.15K	-169.691521
HF Energy	-169.687501
Nuclear repulsion energy	71.082100

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 PBE1PBE/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3906	3738	75.14
2	A'	3576	3423	7.31
3	A'	3045	2914	59.35
4	A'	1804	1726	196.10
5	A'	1431	1369	18.66
6	A'	1347	1289	168.48
7	A'	1209	1157	32.28
8	A'	1079	1033	202.36
9	A'	622	595	1.49
10	A"	1052	1006	5.11
11	A"	839	803	57.50
12	A"	415	398	62.37

Unscaled Zero Point Vibrational Energy (zpe) 10162.3 cm^-1
Scaled (by 0.957) Zero Point Vibrational Energy (zpe) 9725.3 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 PBE1PBE/6-31G(2df,p)

A	B	C
2.65610	0.37330	0.32730

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

Geometric Data calculated at PBE1PBE/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.371
O2	-1.001	-0.526
N3	1.195	-0.022
H4	-0.337	1.418
H5	-1.839	-0.061
H6	1.820	0.779

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3443	1.2578	1.0997	1.8893	1.8649
O2	1.3443		2.2529	2.0542	0.9590	3.1080
N3	1.2578	2.2529		2.1026	3.0344	1.0157
H4	1.0997	2.0542	2.1026		2.1075	2.2500
H5	1.8893	0.9590	3.0344	2.1075		3.7542
H6	1.8649	3.1080	1.0157	2.2500	3.7542

picture of hydroxymethylimine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	109.076	C1	N3	H6	109.768
O2	C1	N3	119.911	O2	C1	H4	114.011
N3	C1	H4	126.078

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	0.119
2	O	-0.361
3	N	-0.441
4	H	0.110
5	H	0.322
6	H	0.252

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

	x	y	z	Total
	-2.090	2.965	0.000	3.627
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-13.679	1.134	0.000
y	1.134	-17.423	0.000
z	0.000	0.000	-18.372

Traceless
	x	y	z
x	4.218	1.134	0.000
y	1.134	-1.397	0.000
z	0.000	0.000	-2.821

Polar
3z²-r²	-5.642
x²-y²	3.744
xy	1.134
xz	0.000
yz	0.000

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

	x	y	z
x	4.828	0.052	0.000
y	0.052	2.996	0.000
z	0.000	0.000	1.889

<r²> (average value of r²) Å²

<r²>	40.783
(<r²>)^1/2	6.386

Conformer 2 (CS OH down)

Jump to S1C1 S1C3

Energy calculated at PBE1PBE/6-31G(2df,p)

	hartrees
Energy at 0K	-169.696558
Energy at 298.15K	-169.700729
HF Energy	-169.696558
Nuclear repulsion energy	71.418708

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 PBE1PBE/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3793	3630	47.95
2	A'	3577	3423	6.85
3	A'	3123	2989	33.25
4	A'	1774	1697	253.82
5	A'	1408	1348	30.81
6	A'	1391	1331	0.01
7	A'	1202	1150	115.52
8	A'	1091	1044	149.92
9	A'	591	565	49.65
10	A"	1064	1018	0.01
11	A"	842	806	24.05
12	A"	645	617	169.35

Unscaled Zero Point Vibrational Energy (zpe) 10249.2 cm^-1
Scaled (by 0.957) Zero Point Vibrational Energy (zpe) 9808.5 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 PBE1PBE/6-31G(2df,p)

A	B	C
2.39145	0.38680	0.33295

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

Geometric Data calculated at PBE1PBE/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.414
O2	-1.109	-0.332
N3	1.154	-0.097
H4	-0.262	1.477
H5	-0.810	-1.252
H6	1.867	0.626

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3362	1.2616	1.0944	1.8522	1.8792
O2	1.3362		2.2745	1.9970	0.9671	3.1262
N3	1.2616	2.2745		2.1163	2.2783	1.0155
H4	1.0944	1.9970	2.1163		2.7829	2.2926
H5	1.8522	0.9671	2.2783	2.7829		3.2701
H6	1.8792	3.1262	1.0155	2.2926	3.2701

picture of hydroxymethylimine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	105.949	C1	N3	H6	110.762
O2	C1	N3	122.196	O2	C1	H4	110.091
N3	C1	H4	127.713

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	0.150
2	O	-0.367
3	N	-0.497
4	H	0.138
5	H	0.322
6	H	0.255

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

	x	y	z	Total
	-0.079	0.884	0.000	0.887
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-18.918	3.091	0.000
y	3.091	-13.875	0.000
z	0.000	0.000	-18.355

Traceless
	x	y	z
x	-2.804	3.091	0.000
y	3.091	4.762	0.000
z	0.000	0.000	-1.958

Polar
3z²-r²	-3.917
x²-y²	-5.044
xy	3.091
xz	0.000
yz	0.000

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

	x	y	z
x	4.360	0.129	0.000
y	0.129	3.368	0.000
z	0.000	0.000	1.885

<r²> (average value of r²) Å²

<r²>	40.123
(<r²>)^1/2	6.334

Conformer 3 (CS CH up)

Jump to S1C1 S1C2

Energy calculated at PBE1PBE/6-31G(2df,p)

	hartrees
Energy at 0K	-169.691345
Energy at 298.15K	-169.695459
HF Energy	-169.691345
Nuclear repulsion energy	71.042824

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 PBE1PBE/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3831	3666	31.15
2	A'	3489	3339	3.84
3	A'	3182	3045	13.35
4	A'	1772	1696	256.63
5	A'	1412	1351	1.30
6	A'	1371	1312	25.16
7	A'	1136	1087	242.13
8	A'	1102	1055	47.09
9	A'	595	569	34.21
10	A"	1087	1040	53.61
11	A"	861	824	54.37
12	A"	543	520	70.74

Unscaled Zero Point Vibrational Energy (zpe) 10189.7 cm^-1
Scaled (by 0.957) Zero Point Vibrational Energy (zpe) 9751.5 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 PBE1PBE/6-31G(2df,p)

A	B	C
2.26902	0.38039	0.32578

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

Geometric Data calculated at PBE1PBE/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.435
O2	-1.097	-0.345
N3	1.220	0.119
H4	-0.298	1.484
H5	-0.821	-1.269
H6	1.355	-0.894

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3464	1.2608	1.0903	1.8914	1.8979
O2	1.3464		2.3637	1.9961	0.9638	2.5126
N3	1.2608	2.3637		2.0418	2.4686	1.0219
H4	1.0903	1.9961	2.0418		2.8019	2.8959
H5	1.8914	0.9638	2.4686	2.8019		2.2078
H6	1.8979	2.5126	1.0219	2.8959	2.2078

picture of hydroxymethylimine state 1 conformation 3

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	108.780	C1	N3	H6	112.072
O2	C1	N3	130.051	O2	C1	H4	109.561
N3	C1	H4	120.388

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	0.164
2	O	-0.375
3	N	-0.485
4	H	0.160
5	H	0.308
6	H	0.228

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

	x	y	z	Total
	-1.066	-1.784	0.000	2.078
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.222	-1.757	0.000
y	-1.757	-12.846	0.000
z	0.000	0.000	-18.337

Traceless
	x	y	z
x	-6.631	-1.757	0.000
y	-1.757	7.434	0.000
z	0.000	0.000	-0.803

Polar
3z²-r²	-1.606
x²-y²	-9.377
xy	-1.757
xz	0.000
yz	0.000

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

	x	y	z
x	4.115	-0.170	0.000
y	-0.170	3.589	0.000
z	0.000	0.000	1.908

<r²> (average value of r²) Å²

<r²>	40.575
(<r²>)^1/2	6.370