	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: B3LYPultrafine/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 B3LYPultrafine/cc-pVTZ

	hartrees
Energy at 0K	-169.936849
Energy at 298.15K	-169.940854
HF Energy	-169.936849
Nuclear repulsion energy	70.887875

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 B3LYPultrafine/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3832	3704	71.42
2	A'	3523	3406	7.91
3	A'	3021	2920	65.01
4	A'	1758	1700	194.59
5	A'	1420	1372	15.35
6	A'	1326	1282	165.35
7	A'	1189	1149	46.16
8	A'	1053	1017	216.22
9	A'	619	598	1.31
10	A"	1040	1006	3.57
11	A"	827	799	61.54
12	A"	407	394	64.05

Unscaled Zero Point Vibrational Energy (zpe) 10006.6 cm^-1
Scaled (by 0.9667) Zero Point Vibrational Energy (zpe) 9673.4 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 B3LYPultrafine/cc-pVTZ

A	B	C
2.66005	0.37028	0.32503

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

Geometric Data calculated at B3LYPultrafine/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.374
O2	-1.001	-0.539
N3	1.197	-0.007
H4	-0.345	1.413
H5	-1.850	-0.087
H6	1.825	0.790

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3546	1.2558	1.0949	1.9066	1.8718
O2	1.3546		2.2606	2.0590	0.9619	3.1225
N3	1.2558	2.2606		2.0964	3.0476	1.0149
H4	1.0949	2.0590	2.0964		2.1248	2.2582
H5	1.9066	0.9619	3.0476	2.1248		3.7782
H6	1.8718	3.1225	1.0149	2.2582	3.7782

picture of hydroxymethylimine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	109.621	C1	N3	H6	110.588
O2	C1	N3	119.949	O2	C1	H4	113.987
N3	C1	H4	126.064

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.098
2	O	-0.211
3	N	-0.249
4	H	0.028
5	H	0.197
6	H	0.137

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

	x	y	z	Total
	-2.045	3.059	0.000	3.679
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-14.084	1.228	0.000
y	1.228	-17.938	0.000
z	0.000	0.000	-18.790

Traceless
	x	y	z
x	4.280	1.228	0.000
y	1.228	-1.501	0.000
z	0.000	0.000	-2.779

Polar
3z²-r²	-5.559
x²-y²	3.854
xy	1.228
xz	0.000
yz	0.000

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

	x	y	z
x	5.179	0.011	0.000
y	0.011	3.363	0.000
z	0.000	0.000	2.234

<r²> (average value of r²) Å²

<r²>	41.276
(<r²>)^1/2	6.425

Conformer 2 (CS OH down)

Jump to S1C1 S1C3

Energy calculated at B3LYPultrafine/cc-pVTZ

	hartrees
Energy at 0K	-169.945597
Energy at 298.15K	-169.949754
HF Energy	-169.945597
Nuclear repulsion energy	71.232269

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 B3LYPultrafine/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3725	3601	46.31
2	A'	3523	3406	6.67
3	A'	3098	2995	33.57
4	A'	1728	1670	261.97
5	A'	1399	1352	25.75
6	A'	1371	1325	3.51
7	A'	1190	1150	96.23
8	A'	1065	1030	186.45
9	A'	590	570	47.44
10	A"	1054	1018	0.25
11	A"	829	801	30.27
12	A"	629	608	168.55

Unscaled Zero Point Vibrational Energy (zpe) 10099.6 cm^-1
Scaled (by 0.9667) Zero Point Vibrational Energy (zpe) 9763.3 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 B3LYPultrafine/cc-pVTZ

A	B	C
2.39316	0.38375	0.33072

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

Geometric Data calculated at B3LYPultrafine/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.416
O2	-1.110	-0.343
N3	1.157	-0.084
H4	-0.267	1.472
H5	-0.819	-1.268
H6	1.873	0.635

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3451	1.2598	1.0898	1.8722	1.8854
O2	1.3451		2.2816	2.0023	0.9694	3.1393
N3	1.2598	2.2816		2.1089	2.3029	1.0148
H4	1.0898	2.0023	2.1089		2.7954	2.2973
H5	1.8722	0.9694	2.3029	2.7954		3.2962
H6	1.8854	3.1393	1.0148	2.2973	3.2962

picture of hydroxymethylimine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	106.858	C1	N3	H6	111.514
O2	C1	N3	122.267	O2	C1	H4	110.197
N3	C1	H4	127.536

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.115
2	O	-0.254
3	N	-0.294
4	H	0.076
5	H	0.215
6	H	0.142

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

	x	y	z	Total
	0.004	0.962	0.000	0.962
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-19.523	3.184	0.000
y	3.184	-14.248	0.000
z	0.000	0.000	-18.801

Traceless
	x	y	z
x	-2.999	3.184	0.000
y	3.184	4.914	0.000
z	0.000	0.000	-1.915

Polar
3z²-r²	-3.830
x²-y²	-5.275
xy	3.184
xz	0.000
yz	0.000

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

	x	y	z
x	4.715	0.098	0.000
y	0.098	3.708	0.000
z	0.000	0.000	2.239

<r²> (average value of r²) Å²

<r²>	40.627
(<r²>)^1/2	6.374

Conformer 3 (CS CH up)

Jump to S1C1 S1C2

Energy calculated at B3LYPultrafine/cc-pVTZ

	hartrees
Energy at 0K	-169.940365
Energy at 298.15K	-169.944460
HF Energy	-169.940365
Nuclear repulsion energy	70.833865

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 B3LYPultrafine/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3760	3635	32.08
2	A'	3436	3321	6.89
3	A'	3151	3046	11.85
4	A'	1727	1669	263.43
5	A'	1409	1362	1.39
6	A'	1347	1302	32.33
7	A'	1122	1085	256.05
8	A'	1078	1042	57.43
9	A'	591	571	31.38
10	A"	1071	1036	64.20
11	A"	854	825	53.14
12	A"	523	505	70.51

Unscaled Zero Point Vibrational Energy (zpe) 10034.0 cm^-1
Scaled (by 0.9667) Zero Point Vibrational Energy (zpe) 9699.8 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 B3LYPultrafine/cc-pVTZ

A	B	C
2.25301	0.37796	0.32367

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

Geometric Data calculated at B3LYPultrafine/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.439
O2	-1.098	-0.358
N3	1.220	0.130
H4	-0.307	1.481
H5	-0.826	-1.285
H6	1.378	-0.879

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3572	1.2589	1.0862	1.9122	1.9071
O2	1.3572		2.3692	2.0021	0.9665	2.5304
N3	1.2589	2.3692		2.0394	2.4877	1.0212
H4	1.0862	2.0021	2.0394		2.8147	2.9001
H5	1.9122	0.9665	2.4877	2.8147		2.2408
H6	1.9071	2.5304	1.0212	2.9001	2.2408

picture of hydroxymethylimine state 1 conformation 3

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	109.612	C1	N3	H6	113.119
O2	C1	N3	129.780	O2	C1	H4	109.555
N3	C1	H4	120.665

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.115
2	O	-0.258
3	N	-0.303
4	H	0.128
5	H	0.197
6	H	0.121

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

	x	y	z	Total
	-0.960	-1.779	0.000	2.021
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.829	-1.924	0.000
y	-1.924	-13.253	0.000
z	0.000	0.000	-18.766

Traceless
	x	y	z
x	-6.819	-1.924	0.000
y	-1.924	7.544	0.000
z	0.000	0.000	-0.725

Polar
3z²-r²	-1.451
x²-y²	-9.575
xy	-1.924
xz	0.000
yz	0.000

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

	x	y	z
x	4.524	-0.104	0.000
y	-0.104	3.854	0.000
z	0.000	0.000	2.263

<r²> (average value of r²) Å²

<r²>	41.086
(<r²>)^1/2	6.410