	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: B1B95/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 B1B95/aug-cc-pVTZ

	hartrees
Energy at 0K	-169.868898
Energy at 298.15K	-169.872922
HF Energy	-169.868898
Nuclear repulsion energy	71.222718

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 B1B95/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3887	3726	87.10
2	A'	3570	3422	14.78
3	A'	3060	2933	51.87
4	A'	1780	1706	235.74
5	A'	1419	1360	15.38
6	A'	1331	1276	176.77
7	A'	1191	1142	29.00
8	A'	1066	1022	216.70
9	A'	620	594	1.43
10	A"	1046	1002	2.22
11	A"	833	798	64.85
12	A"	421	403	65.23

Unscaled Zero Point Vibrational Energy (zpe) 10111.8 cm^-1
Scaled (by 0.9585) Zero Point Vibrational Energy (zpe) 9692.1 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 B1B95/aug-cc-pVTZ

A	B	C
2.68042	0.37415	0.32832

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

Geometric Data calculated at B1B95/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.372
O2	-0.997	-0.531
N3	1.191	-0.014
H4	-0.336	1.411
H5	-1.843	-0.081
H6	1.819	0.779

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3451	1.2521	1.0923	1.8977	1.8645
O2	1.3451		2.2488	2.0514	0.9577	3.1064
N3	1.2521	2.2488		2.0889	3.0349	1.0116
H4	1.0923	2.0514	2.0889		2.1206	2.2463
H5	1.8977	0.9577	3.0349	2.1206		3.7620
H6	1.8645	3.1064	1.0116	2.2463	3.7620

picture of hydroxymethylimine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	109.848	C1	N3	H6	110.449
O2	C1	N3	119.913	O2	C1	H4	114.223
N3	C1	H4	125.864

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.105
2	O	-0.266
3	N	-0.490
4	H	0.517
5	H	0.186
6	H	0.157

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

	x	y	z	Total
	-2.073	3.078	0.000	3.711
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-14.237	1.198	0.000
y	1.198	-18.076	0.000
z	0.000	0.000	-18.989

Traceless
	x	y	z
x	4.295	1.198	0.000
y	1.198	-1.463	0.000
z	0.000	0.000	-2.832

Polar
3z²-r²	-5.664
x²-y²	3.839
xy	1.198
xz	0.000
yz	0.000

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

	x	y	z
x	5.570	-0.009	0.000
y	-0.009	3.864	0.000
z	0.000	0.000	2.956

<r²> (average value of r²) Å²

<r²>	41.080
(<r²>)^1/2	6.409

Conformer 2 (CS OH down)

Jump to S1C1 S1C3

Energy calculated at B1B95/aug-cc-pVTZ

	hartrees
Energy at 0K	-169.877220
Energy at 298.15K	-169.881383
HF Energy	-169.877220
Nuclear repulsion energy	71.568220

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 B1B95/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3776	3620	55.75
2	A'	3571	3423	12.71
3	A'	3134	3004	26.62
4	A'	1751	1679	301.35
5	A'	1400	1342	21.30
6	A'	1372	1315	2.27
7	A'	1191	1141	118.11
8	A'	1078	1033	166.70
9	A'	587	563	49.90
10	A"	1060	1016	0.52
11	A"	837	802	31.66
12	A"	629	603	165.90

Unscaled Zero Point Vibrational Energy (zpe) 10193.5 cm^-1
Scaled (by 0.9585) Zero Point Vibrational Energy (zpe) 9770.5 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 B1B95/aug-cc-pVTZ

A	B	C
2.40278	0.38824	0.33423

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

Geometric Data calculated at B1B95/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.415
O2	-1.105	-0.336
N3	1.150	-0.091
H4	-0.255	1.472
H5	-0.818	-1.258
H6	1.867	0.622

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3362	1.2562	1.0873	1.8619	1.8784
O2	1.3362		2.2685	1.9976	0.9652	3.1230
N3	1.2562	2.2685		2.1015	2.2880	1.0114
H4	1.0873	1.9976	2.1015		2.7868	2.2858
H5	1.8619	0.9652	2.2880	2.7868		3.2780
H6	1.8784	3.1230	1.0114	2.2858	3.2780

picture of hydroxymethylimine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	106.887	C1	N3	H6	111.409
O2	C1	N3	122.077	O2	C1	H4	110.608
N3	C1	H4	127.315

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.137
2	O	-0.294
3	N	-0.499
4	H	0.569
5	H	0.214
6	H	0.146

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

	x	y	z	Total
	-0.034	0.999	0.000	1.000
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-19.669	3.215	0.000
y	3.215	-14.364	0.000
z	0.000	0.000	-18.981

Traceless
	x	y	z
x	-2.997	3.215	0.000
y	3.215	4.961	0.000
z	0.000	0.000	-1.964

Polar
3z²-r²	-3.929
x²-y²	-5.305
xy	3.215
xz	0.000
yz	0.000

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

	x	y	z
x	5.162	0.047	0.000
y	0.047	4.117	0.000
z	0.000	0.000	2.941

<r²> (average value of r²) Å²

<r²>	40.416
(<r²>)^1/2	6.357

Conformer 3 (CS CH up)

Jump to S1C1 S1C2

Energy calculated at B1B95/aug-cc-pVTZ

	hartrees
Energy at 0K	-169.871449
Energy at 298.15K	-169.875546
HF Energy	-169.871449
Nuclear repulsion energy	71.197924

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 B1B95/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3814	3656	40.98
2	A'	3488	3344	9.05
3	A'	3180	3048	10.38
4	A'	1754	1682	297.76
5	A'	1408	1350	1.87
6	A'	1347	1291	35.22
7	A'	1126	1079	282.43
8	A'	1090	1044	24.02
9	A'	588	564	32.08
10	A"	1077	1032	59.88
11	A"	858	822	53.73
12	A"	521	499	68.56

Unscaled Zero Point Vibrational Energy (zpe) 10125.3 cm^-1
Scaled (by 0.9585) Zero Point Vibrational Energy (zpe) 9705.1 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 B1B95/aug-cc-pVTZ

A	B	C
2.26396	0.38277	0.32742

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

Geometric Data calculated at B1B95/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.438
O2	-1.092	-0.351
N3	1.214	0.122
H4	-0.299	1.480
H5	-0.825	-1.275
H6	1.364	-0.884

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3473	1.2547	1.0842	1.9013	1.8996
O2	1.3473		2.3547	1.9952	0.9621	2.5136
N3	1.2547	2.3547		2.0335	2.4720	1.0173
H4	1.0842	1.9952	2.0335		2.8048	2.8906
H5	1.9013	0.9621	2.4720	2.8048		2.2236
H6	1.8996	2.5136	1.0173	2.8906	2.2236

picture of hydroxymethylimine state 1 conformation 3

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	109.696	C1	N3	H6	113.039
O2	C1	N3	129.591	O2	C1	H4	109.809
N3	C1	H4	120.600

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.137
2	O	-0.291
3	N	-0.487
4	H	0.574
5	H	0.177
6	H	0.164

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

	x	y	z	Total
	-1.012	-1.741	0.000	2.014
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.012	-1.962	0.000
y	-1.962	-13.235	0.000
z	0.000	0.000	-18.929

Traceless
	x	y	z
x	-6.930	-1.962	0.000
y	-1.962	7.736	0.000
z	0.000	0.000	-0.805

Polar
3z²-r²	-1.611
x²-y²	-9.777
xy	-1.962
xz	0.000
yz	0.000

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

	x	y	z
x	5.056	-0.015	0.000
y	-0.015	4.179	0.000
z	0.000	0.000	2.927

<r²> (average value of r²) Å²

<r²>	40.823
(<r²>)^1/2	6.389