	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/aug-cc-pVDZ

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/aug-cc-pVDZ

	hartrees
Energy at 0K	-169.897949
Energy at 298.15K	-169.901956
HF Energy	-169.897949
Nuclear repulsion energy	70.544064

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/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3825	3712	77.77
2	A'	3519	3415	11.81
3	A'	3042	2952	50.71
4	A'	1744	1692	219.51
5	A'	1405	1364	15.64
6	A'	1321	1282	163.93
7	A'	1185	1150	47.94
8	A'	1053	1022	204.00
9	A'	610	592	1.22
10	A"	1023	993	1.94
11	A"	825	800	67.84
12	A"	418	406	63.23

Unscaled Zero Point Vibrational Energy (zpe) 9985.4 cm^-1
Scaled (by 0.9704) Zero Point Vibrational Energy (zpe) 9689.8 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/aug-cc-pVDZ

A	B	C
2.61187	0.36769	0.32232

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

Geometric Data calculated at B3LYPultrafine/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.378
O2	-1.007	-0.535
N3	1.202	-0.017
H4	-0.338	1.427
H5	-1.858	-0.081
H6	1.836	0.782

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3591	1.2651	1.1022	1.9142	1.8801
O2	1.3591		2.2685	2.0732	0.9651	3.1332
N3	1.2651	2.2685		2.1109	3.0608	1.0202
H4	1.1022	2.0732	2.1109		2.1417	2.2677
H5	1.9142	0.9651	3.0608	2.1417		3.7940
H6	1.8801	3.1332	1.0202	2.2677	3.7940

picture of hydroxymethylimine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	109.727	C1	N3	H6	110.257
O2	C1	N3	119.596	O2	C1	H4	114.365
N3	C1	H4	126.039

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.936
2	O	-0.384
3	N	-0.264
4	H	-0.387
5	H	0.136
6	H	-0.036

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

	x	y	z	Total
	-2.064	3.125	0.000	3.745
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-14.561	1.216	0.000
y	1.216	-18.389	0.000
z	0.000	0.000	-19.248

Traceless
	x	y	z
x	4.257	1.216	0.000
y	1.216	-1.484	0.000
z	0.000	0.000	-2.773

Polar
3z²-r²	-5.546
x²-y²	3.827
xy	1.216
xz	0.000
yz	0.000

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

	x	y	z
x	5.756	-0.022	0.000
y	-0.022	3.952	0.000
z	0.000	0.000	2.971

<r²> (average value of r²) Å²

<r²>	41.830
(<r²>)^1/2	6.468

Conformer 2 (CS OH down)

Jump to S1C1 S1C3

Energy calculated at B3LYPultrafine/aug-cc-pVDZ

	hartrees
Energy at 0K	-169.906192
Energy at 298.15K	-169.910342
HF Energy	-169.906192
Nuclear repulsion energy	70.879184

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/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3719	3609	49.80
2	A'	3520	3416	9.64
3	A'	3117	3025	25.15
4	A'	1716	1665	291.08
5	A'	1383	1342	21.84
6	A'	1364	1324	1.66
7	A'	1191	1156	92.46
8	A'	1067	1035	183.76
9	A'	585	568	45.15
10	A"	1040	1009	0.88
11	A"	827	803	35.35
12	A"	625	606	163.35

Unscaled Zero Point Vibrational Energy (zpe) 10076.8 cm^-1
Scaled (by 0.9704) Zero Point Vibrational Energy (zpe) 9778.6 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/aug-cc-pVDZ

A	B	C
2.35607	0.38065	0.32771

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

Geometric Data calculated at B3LYPultrafine/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.419
O2	-1.116	-0.340
N3	1.162	-0.091
H4	-0.260	1.485
H5	-0.828	-1.269
H6	1.881	0.632

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3497	1.2691	1.0972	1.8802	1.8931
O2	1.3497		2.2914	2.0159	0.9724	3.1506
N3	1.2691	2.2914		2.1228	2.3123	1.0199
H4	1.0972	2.0159	2.1228		2.8120	2.3047
H5	1.8802	0.9724	2.3123	2.8120		3.3095
H6	1.8931	3.1506	1.0199	2.3047	3.3095

picture of hydroxymethylimine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	107.014	C1	N3	H6	111.124
O2	C1	N3	122.054	O2	C1	H4	110.527
N3	C1	H4	127.419

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.819
2	O	-0.310
3	N	-0.230
4	H	-0.318
5	H	0.084
6	H	-0.046

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

	x	y	z	Total
	-0.038	1.033	0.000	1.033
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-20.084	3.267	0.000
y	3.267	-14.608	0.000
z	0.000	0.000	-19.251

Traceless
	x	y	z
x	-3.154	3.267	0.000
y	3.267	5.060	0.000
z	0.000	0.000	-1.906

Polar
3z²-r²	-3.811
x²-y²	-5.476
xy	3.267
xz	0.000
yz	0.000

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

	x	y	z
x	5.320	0.050	0.000
y	0.050	4.218	0.000
z	0.000	0.000	2.971

<r²> (average value of r²) Å²

<r²>	41.187
(<r²>)^1/2	6.418

Conformer 3 (CS CH up)

Jump to S1C1 S1C2

Energy calculated at B3LYPultrafine/aug-cc-pVDZ

	hartrees
Energy at 0K	-169.900655
Energy at 298.15K	-169.904742
HF Energy	-169.900655
Nuclear repulsion energy	70.470732

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/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3757	3646	36.90
2	A'	3437	3335	9.38
3	A'	3171	3077	8.68
4	A'	1718	1667	287.10
5	A'	1393	1352	1.40
6	A'	1337	1297	31.24
7	A'	1124	1091	247.88
8	A'	1072	1040	56.42
9	A'	583	565	29.87
10	A"	1066	1035	64.98
11	A"	848	822	47.56
12	A"	524	509	70.52

Unscaled Zero Point Vibrational Energy (zpe) 10014.4 cm^-1
Scaled (by 0.9704) Zero Point Vibrational Energy (zpe) 9718.0 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 B3LYPultrafine/aug-cc-pVDZ

A	B	C
2.22764	0.37419	0.32037

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

Geometric Data calculated at B3LYPultrafine/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.442
O2	-1.104	-0.356
N3	1.228	0.126
H4	-0.305	1.492
H5	-0.836	-1.288
H6	1.381	-0.888

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3624	1.2675	1.0935	1.9209	1.9169
O2	1.3624		2.3813	2.0132	0.9694	2.5411
N3	1.2675	2.3813		2.0529	2.5016	1.0259
H4	1.0935	2.0132	2.0529		2.8297	2.9165
H5	1.9209	0.9694	2.5016	2.8297		2.2522
H6	1.9169	2.5411	1.0259	2.9165	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	109.786	C1	N3	H6	112.981
O2	C1	N3	129.734	O2	C1	H4	109.639
N3	C1	H4	120.627

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.774
2	O	-0.274
3	N	-0.104
4	H	-0.359
5	H	0.083
6	H	-0.120

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

	x	y	z	Total
	-1.003	-1.722	0.000	1.993
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.420	-2.020	0.000
y	-2.020	-13.474	0.000
z	0.000	0.000	-19.219

Traceless
	x	y	z
x	-7.074	-2.020	0.000
y	-2.020	7.846	0.000
z	0.000	0.000	-0.772

Polar
3z²-r²	-1.543
x²-y²	-9.947
xy	-2.020
xz	0.000
yz	0.000

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

	x	y	z
x	5.207	-0.002	0.000
y	-0.002	4.275	0.000
z	0.000	0.000	2.967

<r²> (average value of r²) Å²

<r²>	41.655
(<r²>)^1/2	6.454