	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: B97D3/6-311+G(3df,2p)

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 B97D3/6-311+G(3df,2p)

	hartrees
Energy at 0K	-169.844516
Energy at 298.15K	-169.848633
HF Energy	-169.844516
Nuclear repulsion energy	70.922198

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 B97D3/6-311+G(3df,2p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3654	3607	33.73
2	A'	3460	3415	6.15
3	A'	3037	2998	36.51
4	A'	1669	1648	270.12
5	A'	1358	1340	15.97
6	A'	1341	1324	4.53
7	A'	1161	1146	87.19
8	A'	1036	1023	182.33
9	A'	577	570	44.40
10	A"	1011	998	1.52
11	A"	804	794	29.51
12	A"	622	614	156.78

Unscaled Zero Point Vibrational Energy (zpe) 9865.1 cm^-1
Scaled (by 0.987) Zero Point Vibrational Energy (zpe) 9736.8 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 B97D3/6-311+G(3df,2p)

A	B	C
2.36363	0.38088	0.32802

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

Geometric Data calculated at B97D3/6-311+G(3df,2p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.419
O2	-1.116	-0.341
N3	1.162	-0.090
H4	-0.267	1.480
H5	-0.819	-1.268
H6	1.880	0.633

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3496	1.2680	1.0949	1.8745	1.8924
O2	1.3496		2.2911	2.0092	0.9729	3.1501
N3	1.2680	2.2911		2.1231	2.3044	1.0190
H4	1.0949	2.0092	2.1231		2.8028	2.3088
H5	1.8745	0.9729	2.3044	2.8028		3.3011
H6	1.8924	3.1501	1.0190	2.3088	3.3011

picture of hydroxymethylimine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	106.504	C1	N3	H6	111.208
O2	C1	N3	122.116	O2	C1	H4	110.116
N3	C1	H4	127.767

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	C	0.700
2	O	-0.461
3	N	-0.767
4	H	0.132
5	H	0.230
6	H	0.166

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

	x	y	z	Total
	-0.054	0.974	0.000	0.975
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-19.796	3.234	0.000
y	3.234	-14.538	0.000
z	0.000	0.000	-19.121

Traceless
	x	y	z
x	-2.966	3.234	0.000
y	3.234	4.921	0.000
z	0.000	0.000	-1.954

Polar
3z²-r²	-3.908
x²-y²	-5.258
xy	3.234
xz	0.000
yz	0.000

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

	x	y	z
x	5.382	0.058	0.000
y	0.058	4.260	0.000
z	0.000	0.000	2.966

<r²> (average value of r²) Å²

<r²>	41.045
(<r²>)^1/2	6.407

Conformer 2 (CS OH down)

Jump to S1C1 S1C3

Energy calculated at B97D3/6-311+G(3df,2p)

	hartrees
Energy at 0K	-169.844516
Energy at 298.15K	-169.848630
HF Energy	-169.844516
Nuclear repulsion energy	70.917842

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 B97D3/6-311+G(3df,2p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3659	3612	33.81
2	A'	3459	3414	6.17
3	A'	3040	3001	36.38
4	A'	1669	1648	269.58
5	A'	1358	1340	15.90
6	A'	1340	1323	4.53
7	A'	1160	1145	86.38
8	A'	1035	1022	183.52
9	A'	577	569	44.46
10	A"	1010	997	1.45
11	A"	804	794	29.95
12	A"	618	610	156.43

Unscaled Zero Point Vibrational Energy (zpe) 9864.7 cm^-1
Scaled (by 0.987) Zero Point Vibrational Energy (zpe) 9736.5 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 B97D3/6-311+G(3df,2p)

A	B	C
2.36381	0.38078	0.32795

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

Geometric Data calculated at B97D3/6-311+G(3df,2p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.419
O2	-1.116	-0.342
N3	1.162	-0.089
H4	-0.268	1.480
H5	-0.819	-1.268
H6	1.880	0.633

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3501	1.2679	1.0946	1.8745	1.8925
O2	1.3501		2.2913	2.0095	0.9725	3.1506
N3	1.2679	2.2913		2.1226	2.3044	1.0190
H4	1.0946	2.0095	2.1226		2.8024	2.3087
H5	1.8745	0.9725	2.3044	2.8024		3.3011
H6	1.8925	3.1506	1.0190	2.3087	3.3011

picture of hydroxymethylimine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	106.485	C1	N3	H6	111.223
O2	C1	N3	122.110	O2	C1	H4	110.124
N3	C1	H4	127.766

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	C	0.700
2	O	-0.461
3	N	-0.767
4	H	0.132
5	H	0.230
6	H	0.166

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

	x	y	z	Total
	-0.051	0.975	0.000	0.977
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-19.797	3.231	0.000
y	3.231	-14.535	0.000
z	0.000	0.000	-19.120

Traceless
	x	y	z
x	-2.970	3.231	0.000
y	3.231	4.924	0.000
z	0.000	0.000	-1.954

Polar
3z²-r²	-3.908
x²-y²	-5.262
xy	3.231
xz	0.000
yz	0.000

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

	x	y	z
x	5.382	0.059	0.000
y	0.059	4.259	0.000
z	0.000	0.000	2.966

<r²> (average value of r²) Å²

<r²>	41.050
(<r²>)^1/2	6.407

Conformer 3 (CS CH up)

Jump to S1C1 S1C2

Energy calculated at B97D3/6-311+G(3df,2p)

	hartrees
Energy at 0K	-169.839461
Energy at 298.15K	-169.843507
HF Energy	-169.839461
Nuclear repulsion energy	70.462721

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 B97D3/6-311+G(3df,2p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3702	3654	24.72
2	A'	3375	3331	8.91
3	A'	3099	3059	12.71
4	A'	1670	1648	267.16
5	A'	1381	1363	0.63
6	A'	1309	1292	33.25
7	A'	1090	1075	228.45
8	A'	1035	1022	74.89
9	A'	573	566	28.16
10	A"	1034	1020	63.97
11	A"	819	809	43.57
12	A"	516	510	62.55

Unscaled Zero Point Vibrational Energy (zpe) 9801.0 cm^-1
Scaled (by 0.987) Zero Point Vibrational Energy (zpe) 9673.6 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 B97D3/6-311+G(3df,2p)

A	B	C
2.24561	0.37290	0.31979

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

Geometric Data calculated at B97D3/6-311+G(3df,2p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.439
O2	-1.106	-0.359
N3	1.228	0.131
H4	-0.310	1.485
H5	-0.828	-1.287
H6	1.388	-0.881

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3641	1.2665	1.0907	1.9150	1.9162
O2	1.3641		2.3855	2.0082	0.9692	2.5485
N3	1.2665	2.3855		2.0495	2.4983	1.0253
H4	1.0907	2.0082	2.0495		2.8202	2.9130
H5	1.9150	0.9692	2.4983	2.8202		2.2531
H6	1.9162	2.5485	1.0253	2.9130	2.2531

picture of hydroxymethylimine state 1 conformation 3

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	109.138	C1	N3	H6	113.043
O2	C1	N3	130.107	O2	C1	H4	109.281
N3	C1	H4	120.612

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	C	0.708
2	O	-0.439
3	N	-0.746
4	H	0.133
5	H	0.199
6	H	0.144

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

	x	y	z	Total
	-0.979	-1.735	0.000	1.992
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.081	-2.008	0.000
y	-2.008	-13.422	0.000
z	0.000	0.000	-19.092

Traceless
	x	y	z
x	-6.825	-2.008	0.000
y	-2.008	7.665	0.000
z	0.000	0.000	-0.840

Polar
3z²-r²	-1.681
x²-y²	-9.660
xy	-2.008
xz	0.000
yz	0.000

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

	x	y	z
x	5.334	0.059	0.000
y	0.059	4.308	0.000
z	0.000	0.000	2.965

<r²> (average value of r²) Å²

<r²>	41.584
(<r²>)^1/2	6.449