	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: B97D3/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 B97D3/aug-cc-pVTZ

	hartrees
Energy at 0K	-169.849281
Energy at 298.15K	-169.853400
HF Energy	-169.849281
Nuclear repulsion energy	70.867895

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 B97D3/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3633	3578	33.66
2	A'	3455	3402	6.24
3	A'	3042	2996	36.31
4	A'	1667	1641	270.60
5	A'	1355	1335	18.29
6	A'	1342	1321	3.97
7	A'	1159	1142	81.53
8	A'	1037	1021	187.00
9	A'	576	567	43.40
10	A"	1010	995	1.60
11	A"	804	792	30.21
12	A"	622	613	152.85

Unscaled Zero Point Vibrational Energy (zpe) 9851.1 cm^-1
Scaled (by 0.9847) Zero Point Vibrational Energy (zpe) 9700.4 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 B97D3/aug-cc-pVTZ

A	B	C
2.36125	0.38017	0.32745

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

Geometric Data calculated at B97D3/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.419
O2	-1.116	-0.344
N3	1.163	-0.087
H4	-0.269	1.480
H5	-0.817	-1.270
H6	1.879	0.636

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3520	1.2682	1.0946	1.8766	1.8917
O2	1.3520		2.2933	2.0106	0.9738	3.1518
N3	1.2682	2.2933		2.1232	2.3062	1.0185
H4	1.0946	2.0106	2.1232		2.8043	2.3084
H5	1.8766	0.9738	2.3062	2.8043		3.3024
H6	1.8917	3.1518	1.0185	2.3084	3.3024

picture of hydroxymethylimine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	106.449	C1	N3	H6	111.168
O2	C1	N3	122.118	O2	C1	H4	110.086
N3	C1	H4	127.796

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.058
2	O	-0.272
3	N	-0.449
4	H	0.380
5	H	0.191
6	H	0.092

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

	x	y	z	Total
	-0.063	0.951	0.000	0.953
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-19.785	3.195	0.000
y	3.195	-14.572	0.000
z	0.000	0.000	-19.086

Traceless
	x	y	z
x	-2.956	3.195	0.000
y	3.195	4.863	0.000
z	0.000	0.000	-1.908

Polar
3z²-r²	-3.815
x²-y²	-5.213
xy	3.195
xz	0.000
yz	0.000

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

	x	y	z
x	5.491	0.085	-0.000
y	0.085	4.420	-0.000
z	-0.000	-0.000	3.106

<r²> (average value of r²) Å²

<r²>	41.091
(<r²>)^1/2	6.410

Conformer 2 (CS OH down)

Jump to S1C1 S1C3

Energy calculated at B97D3/aug-cc-pVTZ

	hartrees
Energy at 0K	-169.849281
Energy at 298.15K	-169.853397
HF Energy	-169.849281
Nuclear repulsion energy	70.866732

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 B97D3/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3639	3583	33.75
2	A'	3455	3402	6.26
3	A'	3045	2998	36.22
4	A'	1667	1642	270.21
5	A'	1355	1335	18.19
6	A'	1341	1321	3.99
7	A'	1158	1140	80.80
8	A'	1036	1020	188.00
9	A'	575	566	43.54
10	A"	1009	994	1.54
11	A"	804	792	30.61
12	A"	618	609	152.52

Rotational Constants (cm^-1) from geometry optimized at B97D3/aug-cc-pVTZ

A	B	C
2.36188	0.38009	0.32740

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

Geometric Data calculated at B97D3/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.419
O2	-1.116	-0.344
N3	1.163	-0.087
H4	-0.269	1.480
H5	-0.817	-1.270
H6	1.879	0.637

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3524	1.2680	1.0943	1.8765	1.8917
O2	1.3524		2.2935	2.0109	0.9733	3.1521
N3	1.2680	2.2935		2.1226	2.3062	1.0185
H4	1.0943	2.0109	2.1226		2.8039	2.3079
H5	1.8765	0.9733	2.3062	2.8039		3.3024
H6	1.8917	3.1521	1.0185	2.3079	3.3024

picture of hydroxymethylimine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	106.437	C1	N3	H6	111.179
O2	C1	N3	122.120	O2	C1	H4	110.103
N3	C1	H4	127.777

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.058
2	O	-0.271
3	N	-0.449
4	H	0.380
5	H	0.191
6	H	0.092

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

	x	y	z	Total
	-0.061	0.952	0.000	0.954
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-19.787	3.194	0.000
y	3.194	-14.570	0.000
z	0.000	0.000	-19.085

Traceless
	x	y	z
x	-2.959	3.194	0.000
y	3.194	4.866	0.000
z	0.000	0.000	-1.907

Polar
3z²-r²	-3.814
x²-y²	-5.217
xy	3.194
xz	0.000
yz	0.000

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

	x	y	z
x	5.490	0.086	0.000
y	0.086	4.418	-0.000
z	0.000	-0.000	3.105

<r²> (average value of r²) Å²

<r²>	41.093
(<r²>)^1/2	6.410

Conformer 3 (CS CH up)

Jump to S1C1 S1C2

Energy calculated at B97D3/aug-cc-pVTZ

	hartrees
Energy at 0K	-169.844286
Energy at 298.15K	-169.848334
HF Energy	-169.844286
Nuclear repulsion energy	70.410829

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 B97D3/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3681	3625	24.94
2	A'	3370	3318	9.81
3	A'	3103	3055	12.77
4	A'	1668	1642	263.80
5	A'	1378	1357	0.87
6	A'	1310	1290	33.96
7	A'	1093	1076	218.13
8	A'	1032	1017	85.44
9	A'	572	563	27.17
10	A"	1033	1017	64.09
11	A"	819	806	42.00
12	A"	517	509	62.23

Unscaled Zero Point Vibrational Energy (zpe) 9786.9 cm^-1
Scaled (by 0.9847) Zero Point Vibrational Energy (zpe) 9637.1 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 B97D3/aug-cc-pVTZ

A	B	C
2.24486	0.37213	0.31922

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

Geometric Data calculated at B97D3/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.440
O2	-1.107	-0.361
N3	1.229	0.134
H4	-0.312	1.485
H5	-0.826	-1.290
H6	1.390	-0.878

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3664	1.2665	1.0906	1.9165	1.9157
O2	1.3664		2.3879	2.0098	0.9700	2.5502
N3	1.2665	2.3879		2.0494	2.4998	1.0248
H4	1.0906	2.0098	2.0494		2.8215	2.9123
H5	1.9165	0.9700	2.4998	2.8215		2.2540
H6	1.9157	2.5502	1.0248	2.9123	2.2540

picture of hydroxymethylimine state 1 conformation 3

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	109.040	C1	N3	H6	113.032
O2	C1	N3	130.131	O2	C1	H4	109.258
N3	C1	H4	120.611

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.060
2	O	-0.262
3	N	-0.425
4	H	0.381
5	H	0.149
6	H	0.098

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

	x	y	z	Total
	-0.970	-1.718	0.000	1.973
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.013	-1.994	0.000
y	-1.994	-13.500	0.000
z	0.000	0.000	-19.041

Traceless
	x	y	z
x	-6.743	-1.994	0.000
y	-1.994	7.527	0.000
z	0.000	0.000	-0.784

Polar
3z²-r²	-1.568
x²-y²	-9.513
xy	-1.994
xz	0.000
yz	0.000

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

	x	y	z
x	5.403	0.062	0.000
y	0.062	4.458	0.000
z	0.000	0.000	3.090

<r²> (average value of r²) Å²

<r²>	41.625
(<r²>)^1/2	6.452