	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: LSDA/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 LSDA/aug-cc-pVTZ

	hartrees
Energy at 0K	-169.067876
Energy at 298.15K	-169.071868
HF Energy	-169.067876
Nuclear repulsion energy	71.065353

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 LSDA/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3733	3698	79.58
2	A'	3473	3441	23.10
3	A'	2934	2907	56.54
4	A'	1744	1728	228.61
5	A'	1350	1338	17.68
6	A'	1280	1268	170.66
7	A'	1148	1137	17.53
8	A'	1016	1007	227.15
9	A'	608	603	2.63
10	A"	985	975	1.57
11	A"	795	788	72.12
12	A"	438	434	59.90

Unscaled Zero Point Vibrational Energy (zpe) 9752.5 cm^-1
Scaled (by 0.9906) Zero Point Vibrational Energy (zpe) 9660.8 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 LSDA/aug-cc-pVTZ

A	B	C
2.64910	0.37456	0.32816

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

Geometric Data calculated at LSDA/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.372
O2	-0.998	-0.524
N3	1.190	-0.024
H4	-0.337	1.427
H5	-1.853	-0.061
H6	1.845	0.761

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3411	1.2545	1.1073	1.9029	1.8853
O2	1.3411		2.2446	2.0592	0.9722	3.1198
N3	1.2545	2.2446		2.1069	3.0435	1.0227
H4	1.1073	2.0592	2.1069		2.1235	2.2811
H5	1.9029	0.9722	3.0435	2.1235		3.7879
H6	1.8853	3.1198	1.0227	2.2811	3.7879

picture of hydroxymethylimine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	109.662	C1	N3	H6	111.362
O2	C1	N3	119.680	O2	C1	H4	114.160
N3	C1	H4	126.160

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.027
2	O	-0.233
3	N	-0.437
4	H	0.351
5	H	0.164
6	H	0.128

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

	x	y	z	Total
	-2.054	3.011	0.000	3.645
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-14.142	1.314	0.000
y	1.314	-18.438	0.000
z	0.000	0.000	-19.313

Traceless
	x	y	z
x	4.734	1.314	0.000
y	1.314	-1.711	0.000
z	0.000	0.000	-3.023

Polar
3z²-r²	-6.045
x²-y²	4.296
xy	1.314
xz	0.000
yz	0.000

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

	x	y	z
x	5.992	-0.061	0.000
y	-0.061	4.187	-0.000
z	0.000	-0.000	3.119

<r²> (average value of r²) Å²

<r²>	41.288
(<r²>)^1/2	6.426

Conformer 2 (CS OH down)

Jump to S1C1 S1C3

Energy calculated at LSDA/aug-cc-pVTZ

	hartrees
Energy at 0K	-169.076737
Energy at 298.15K	-169.080860
HF Energy	-169.076737
Nuclear repulsion energy	71.447823

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 LSDA/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3588	3554	45.06
2	A'	3468	3435	18.18
3	A'	3019	2990	22.75
4	A'	1712	1696	279.63
5	A'	1342	1330	16.97
6	A'	1316	1304	2.11
7	A'	1149	1138	141.45
8	A'	1034	1025	131.79
9	A'	571	566	53.86
10	A"	999	989	1.81
11	A"	800	793	23.26
12	A"	648	642	170.27

Unscaled Zero Point Vibrational Energy (zpe) 9822.9 cm^-1
Scaled (by 0.9906) Zero Point Vibrational Energy (zpe) 9730.5 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 LSDA/aug-cc-pVTZ

A	B	C
2.36062	0.39026	0.33489

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

Geometric Data calculated at LSDA/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.417
O2	-1.107	-0.322
N3	1.145	-0.107
H4	-0.249	1.490
H5	-0.804	-1.257
H6	1.893	0.591

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3312	1.2593	1.1014	1.8578	1.9007
O2	1.3312		2.2619	2.0055	0.9824	3.1354
N3	1.2593	2.2619		2.1199	2.2633	1.0229
H4	1.1014	2.0055	2.1199		2.8031	2.3229
H5	1.8578	0.9824	2.2633	2.8031		3.2695
H6	1.9007	3.1354	1.0229	2.3229	3.2695

picture of hydroxymethylimine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	105.842	C1	N3	H6	112.375
O2	C1	N3	121.623	O2	C1	H4	110.706
N3	C1	H4	127.671

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.004
2	O	-0.252
3	N	-0.451
4	H	0.407
5	H	0.187
6	H	0.112

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

	x	y	z	Total
	0.016	0.959	0.000	0.959
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-19.607	3.295	0.000
y	3.295	-14.760	0.000
z	0.000	0.000	-19.300

Traceless
	x	y	z
x	-2.577	3.295	0.000
y	3.295	4.694	0.000
z	0.000	0.000	-2.117

Polar
3z²-r²	-4.233
x²-y²	-4.847
xy	3.295
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	0.074	-0.000
y	0.074	4.476	0.000
z	-0.000	0.000	3.101

<r²> (average value of r²) Å²

<r²>	40.546
(<r²>)^1/2	6.368

Conformer 3 (CS CH up)

Jump to S1C1 S1C2

Energy calculated at LSDA/aug-cc-pVTZ

	hartrees
Energy at 0K	-169.070366
Energy at 298.15K	-169.074425
HF Energy	-169.070366
Nuclear repulsion energy	71.004090

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 LSDA/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3642	3608	31.76
2	A'	3371	3339	9.73
3	A'	3066	3037	6.07
4	A'	1717	1701	283.23
5	A'	1335	1322	0.49
6	A'	1293	1281	35.29
7	A'	1093	1083	201.98
8	A'	1033	1023	101.08
9	A'	572	566	31.43
10	A"	1012	1002	65.49
11	A"	822	814	52.11
12	A"	540	535	59.68

Unscaled Zero Point Vibrational Energy (zpe) 9747.3 cm^-1
Scaled (by 0.9906) Zero Point Vibrational Energy (zpe) 9655.7 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 LSDA/aug-cc-pVTZ

A	B	C
2.23487	0.38283	0.32684

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

Geometric Data calculated at LSDA/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.437
O2	-1.095	-0.341
N3	1.215	0.114
H4	-0.297	1.495
H5	-0.820	-1.280
H6	1.371	-0.905

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3436	1.2577	1.0983	1.9031	1.9185
O2	1.3436		2.3547	2.0020	0.9781	2.5295
N3	1.2577	2.3547		2.0479	2.4669	1.0303
H4	1.0983	2.0020	2.0479		2.8236	2.9222
H5	1.9031	0.9781	2.4669	2.8236		2.2229
H6	1.9185	2.5295	1.0303	2.9222	2.2229

picture of hydroxymethylimine state 1 conformation 3

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	109.094	C1	N3	H6	113.597
O2	C1	N3	129.671	O2	C1	H4	109.733
N3	C1	H4	120.596

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.012
2	O	-0.258
3	N	-0.427
4	H	0.436
5	H	0.142
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
	-1.029	-1.792	0.000	2.066
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.164	-1.898	0.000
y	-1.898	-13.440	0.000
z	0.000	0.000	-19.243

Traceless
	x	y	z
x	-6.822	-1.898	0.000
y	-1.898	7.763	0.000
z	0.000	0.000	-0.941

Polar
3z²-r²	-1.882
x²-y²	-9.724
xy	-1.898
xz	0.000
yz	0.000

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

	x	y	z
x	5.369	0.033	-0.000
y	0.033	4.553	0.000
z	-0.000	0.000	3.080

<r²> (average value of r²) Å²

<r²>	41.060
(<r²>)^1/2	6.408