	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-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 B1B95/aug-cc-pVDZ

	hartrees
Energy at 0K	-169.829226
Energy at 298.15K	-169.833247
HF Energy	-169.829226
Nuclear repulsion energy	70.909568

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-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3892	3728	86.49
2	A'	3569	3418	13.19
3	A'	3075	2946	50.27
4	A'	1780	1705	231.53
5	A'	1413	1354	18.73
6	A'	1333	1277	168.27
7	A'	1191	1141	36.89
8	A'	1072	1027	201.46
9	A'	613	587	1.22
10	A"	1036	992	2.05
11	A"	834	799	66.83
12	A"	422	404	64.48

Unscaled Zero Point Vibrational Energy (zpe) 10114.7 cm^-1
Scaled (by 0.9579) Zero Point Vibrational Energy (zpe) 9688.8 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 B1B95/aug-cc-pVDZ

A	B	C
2.63702	0.37170	0.32578

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

Geometric Data calculated at B1B95/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.375
O2	-1.002	-0.529
N3	1.197	-0.021
H4	-0.333	1.423
H5	-1.848	-0.073
H6	1.824	0.779

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3496	1.2602	1.0997	1.9009	1.8684
O2	1.3496		2.2569	2.0631	0.9604	3.1146
N3	1.2602	2.2569		2.1031	3.0445	1.0169
H4	1.0997	2.0631	2.1031		2.1282	2.2510
H5	1.9009	0.9604	3.0445	2.1282		3.7691
H6	1.8684	3.1146	1.0169	2.2510	3.7691

picture of hydroxymethylimine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	109.601	C1	N3	H6	109.817
O2	C1	N3	119.682	O2	C1	H4	114.398
N3	C1	H4	125.920

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.939
2	O	-0.423
3	N	-0.335
4	H	-0.338
5	H	0.155
6	H	0.001

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

	x	y	z	Total
	-2.081	3.118	0.000	3.749
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-14.333	1.193	0.000
y	1.193	-18.139	0.000
z	0.000	0.000	-19.062

Traceless
	x	y	z
x	4.267	1.193	0.000
y	1.193	-1.442	0.000
z	0.000	0.000	-2.825

Polar
3z²-r²	-5.651
x²-y²	3.806
xy	1.193
xz	0.000
yz	0.000

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

	x	y	z
x	5.586	-0.023	0.000
y	-0.023	3.846	0.000
z	0.000	0.000	2.899

<r²> (average value of r²) Å²

<r²>	41.361
(<r²>)^1/2	6.431

Conformer 2 (CS OH down)

Jump to S1C1 S1C3

Energy calculated at B1B95/aug-cc-pVDZ

	hartrees
Energy at 0K	-169.837698
Energy at 298.15K	-169.841861
HF Energy	-169.837698
Nuclear repulsion energy	71.259921

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-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3779	3620	54.54
2	A'	3572	3422	11.41
3	A'	3149	3017	25.43
4	A'	1754	1680	299.35
5	A'	1393	1334	21.78
6	A'	1372	1315	0.49
7	A'	1197	1147	111.96
8	A'	1083	1037	163.52
9	A'	584	560	49.10
10	A"	1052	1008	0.69
11	A"	838	802	33.65
12	A"	632	606	165.90

Unscaled Zero Point Vibrational Energy (zpe) 10203.3 cm^-1
Scaled (by 0.9579) Zero Point Vibrational Energy (zpe) 9773.8 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 B1B95/aug-cc-pVDZ

A	B	C
2.37010	0.38555	0.33161

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

Geometric Data calculated at B1B95/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.417
O2	-1.110	-0.334
N3	1.155	-0.097
H4	-0.254	1.482
H5	-0.819	-1.257
H6	1.871	0.625

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3406	1.2641	1.0946	1.8642	1.8821
O2	1.3406		2.2775	2.0082	0.9679	3.1313
N3	1.2641	2.2775		2.1158	2.2899	1.0164
H4	1.0946	2.0082	2.1158		2.7972	2.2907
H5	1.8642	0.9679	2.2899	2.7972		3.2829
H6	1.8821	3.1313	1.0164	2.2907	3.2829

picture of hydroxymethylimine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	106.591	C1	N3	H6	110.773
O2	C1	N3	121.913	O2	C1	H4	110.697
N3	C1	H4	127.389

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.804
2	O	-0.341
3	N	-0.295
4	H	-0.253
5	H	0.096
6	H	-0.010

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

	x	y	z	Total
	-0.039	1.025	0.000	1.025
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-19.796	3.245	0.000
y	3.245	-14.413	0.000
z	0.000	0.000	-19.063

Traceless
	x	y	z
x	-3.058	3.245	0.000
y	3.245	5.017	0.000
z	0.000	0.000	-1.958

Polar
3z²-r²	-3.917
x²-y²	-5.384
xy	3.245
xz	0.000
yz	0.000

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

	x	y	z
x	5.171	0.035	0.000
y	0.035	4.106	0.000
z	0.000	0.000	2.898

<r²> (average value of r²) Å²

<r²>	40.693
(<r²>)^1/2	6.379

Conformer 3 (CS CH up)

Jump to S1C1 S1C2

Energy calculated at B1B95/aug-cc-pVDZ

	hartrees
Energy at 0K	-169.831961
Energy at 298.15K	-169.836061
HF Energy	-169.831961
Nuclear repulsion energy	70.874252

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-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3817	3657	40.08
2	A'	3487	3340	9.45
3	A'	3201	3066	9.65
4	A'	1756	1682	296.41
5	A'	1396	1337	1.93
6	A'	1346	1290	30.78
7	A'	1130	1083	274.70
8	A'	1091	1045	22.17
9	A'	582	558	32.93
10	A"	1077	1032	63.53
11	A"	858	822	49.56
12	A"	530	507	70.38

Unscaled Zero Point Vibrational Energy (zpe) 10135.6 cm^-1
Scaled (by 0.9579) Zero Point Vibrational Energy (zpe) 9708.9 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-pVDZ

A	B	C
2.24146	0.37944	0.32451

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

Geometric Data calculated at B1B95/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.440
O2	-1.098	-0.349
N3	1.221	0.119
H4	-0.298	1.489
H5	-0.828	-1.276
H6	1.359	-0.894

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3521	1.2626	1.0910	1.9050	1.9045
O2	1.3521		2.3659	2.0050	0.9649	2.5168
N3	1.2626	2.3659		2.0460	2.4789	1.0226
H4	1.0910	2.0050	2.0460		2.8153	2.9031
H5	1.9050	0.9649	2.4789	2.8153		2.2203
H6	1.9045	2.5168	1.0226	2.9031	2.2203

picture of hydroxymethylimine state 1 conformation 3

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	109.470	C1	N3	H6	112.472
O2	C1	N3	129.574	O2	C1	H4	109.845
N3	C1	H4	120.581

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.765
2	O	-0.307
3	N	-0.182
4	H	-0.282
5	H	0.095
6	H	-0.089

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

	x	y	z	Total
	-1.031	-1.727	0.000	2.011
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.169	-1.953	0.000
y	-1.953	-13.239	0.000
z	0.000	0.000	-19.031

Traceless
	x	y	z
x	-7.034	-1.953	0.000
y	-1.953	7.861	0.000
z	0.000	0.000	-0.827

Polar
3z²-r²	-1.655
x²-y²	-9.930
xy	-1.953
xz	0.000
yz	0.000

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

	x	y	z
x	5.054	-0.028	-0.000
y	-0.028	4.169	0.000
z	-0.000	0.000	2.894

<r²> (average value of r²) Å²

<r²>	41.128
(<r²>)^1/2	6.413