	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: B3LYP/3-21G

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 B3LYP/3-21G

	hartrees
Energy at 0K	-168.903985
Energy at 298.15K	-168.907902
HF Energy	-168.903985
Nuclear repulsion energy	69.810408

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 B3LYP/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3519	3396	14.91
2	A'	3385	3266	1.52
3	A'	2999	2894	77.54
4	A'	1767	1705	124.18
5	A'	1433	1382	7.66
6	A'	1288	1243	129.55
7	A'	1172	1131	53.93
8	A'	993	958	296.99
9	A'	617	595	1.97
10	A"	1072	1035	2.91
11	A"	827	798	75.90
12	A"	339	327	78.57

Unscaled Zero Point Vibrational Energy (zpe) 9705.4 cm^-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 9364.7 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 B3LYP/3-21G

A	B	C
2.56034	0.36062	0.31610

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

Geometric Data calculated at B3LYP/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.391
O2	-1.007	-0.563
N3	1.204	0.009
H4	-0.370	1.425
H5	-1.891	-0.114
H6	1.884	0.783

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3872	1.2637	1.0977	1.9578	1.9240
O2	1.3872		2.2839	2.0873	0.9919	3.1884
N3	1.2637	2.2839		2.1175	3.0983	1.0299
H4	1.0977	2.0873	2.1175		2.1642	2.3433
H5	1.9578	0.9919	3.0983	2.1642		3.8803
H6	1.9240	3.1884	1.0299	2.3433	3.8803

picture of hydroxymethylimine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	109.637	C1	N3	H6	113.648
O2	C1	N3	118.909	O2	C1	H4	113.775
N3	C1	H4	127.315

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/3-21G Charges (e)

Number	Element	Mulliken
1	C	0.301
2	O	-0.525
3	N	-0.550
4	H	0.159
5	H	0.355
6	H	0.259

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

	x	y	z	Total
	-1.841	3.388	0.000	3.856
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-13.003	1.383	0.000
y	1.383	-17.968	0.000
z	0.000	0.000	-18.285

Traceless
	x	y	z
x	5.123	1.383	0.000
y	1.383	-2.324	0.000
z	0.000	0.000	-2.799

Polar
3z²-r²	-5.598
x²-y²	4.964
xy	1.383
xz	0.000
yz	0.000

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

	x	y	z
x	4.763	0.109	0.000
y	0.109	2.473	0.000
z	0.000	0.000	0.941

<r²> (average value of r²) Å²

<r²>	41.891
(<r²>)^1/2	6.472

Conformer 2 (CS OH down)

Jump to S1C1 S1C3

Energy calculated at B3LYP/3-21G

	hartrees
Energy at 0K	-168.917233
Energy at 298.15K	-168.921381
HF Energy	-168.917233
Nuclear repulsion energy	70.172196

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 B3LYP/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3448	3327	9.14
2	A'	3392	3273	1.33
3	A'	3117	3007	40.30
4	A'	1716	1655	160.19
5	A'	1403	1354	2.10
6	A'	1387	1339	53.93
7	A'	1159	1118	76.44
8	A'	1016	980	210.74
9	A'	575	555	51.12
10	A"	1078	1040	1.53
11	A"	824	795	44.76
12	A"	661	638	222.22

Unscaled Zero Point Vibrational Energy (zpe) 9887.0 cm^-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 9540.0 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 B3LYP/3-21G

A	B	C
2.31219	0.37357	0.32161

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

Geometric Data calculated at B3LYP/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.432
O2	-1.122	-0.365
N3	1.166	-0.066
H4	-0.311	1.477
H5	-0.806	-1.314
H6	1.930	0.624

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3764	1.2679	1.0897	1.9231	1.9394
O2	1.3764		2.3076	2.0125	0.9997	3.2081
N3	1.2679	2.3076		2.1354	2.3342	1.0289
H4	1.0897	2.0125	2.1354		2.8340	2.3975
H5	1.9231	0.9997	2.3342	2.8340		3.3528
H6	1.9394	3.2081	1.0289	2.3975	3.3528

picture of hydroxymethylimine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	106.999	C1	N3	H6	114.812
O2	C1	N3	121.481	O2	C1	H4	108.831
N3	C1	H4	129.688

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/3-21G Charges (e)

Number	Element	Mulliken
1	C	0.302
2	O	-0.537
3	N	-0.592
4	H	0.205
5	H	0.359
6	H	0.264

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

	x	y	z	Total
	0.503	0.940	0.000	1.066
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-19.144	3.293	0.000
y	3.293	-13.739	0.000
z	0.000	0.000	-18.282

Traceless
	x	y	z
x	-3.134	3.293	0.000
y	3.293	4.974	0.000
z	0.000	0.000	-1.841

Polar
3z²-r²	-3.681
x²-y²	-5.405
xy	3.293
xz	0.000
yz	0.000

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

	x	y	z
x	4.021	0.225	0.000
y	0.225	3.009	0.000
z	0.000	0.000	0.941

<r²> (average value of r²) Å²

<r²>	41.225
(<r²>)^1/2	6.421

Conformer 3 (CS CH up)

Jump to S1C1 S1C2

Energy calculated at B3LYP/3-21G

	hartrees
Energy at 0K	-168.913099
Energy at 298.15K	-168.917169
HF Energy	-168.913099
Nuclear repulsion energy	69.569111

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 B3LYP/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3460	3338	2.45
2	A'	3303	3187	12.91
3	A'	3200	3088	11.24
4	A'	1705	1645	150.52
5	A'	1432	1382	0.67
6	A'	1334	1287	17.62
7	A'	1118	1079	249.75
8	A'	1019	983	117.49
9	A'	572	551	34.10
10	A"	1095	1057	83.79
11	A"	849	819	49.34
12	A"	527	508	113.68

Unscaled Zero Point Vibrational Energy (zpe) 9806.5 cm^-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 9462.3 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 B3LYP/3-21G

A	B	C
2.23484	0.36079	0.31064

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

Geometric Data calculated at B3LYP/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.442
O2	-1.118	-0.386
N3	1.237	0.165
H4	-0.340	1.471
H5	-0.843	-1.344
H6	1.468	-0.846

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3913	1.2679	1.0839	1.9748	1.9523
O2	1.3913		2.4195	2.0134	0.9973	2.6268
N3	1.2679	2.4195		2.0476	2.5702	1.0367
H4	1.0839	2.0134	2.0476		2.8598	2.9383
H5	1.9748	0.9973	2.5702	2.8598		2.3639
H6	1.9523	2.6268	1.0367	2.9383	2.3639

picture of hydroxymethylimine state 1 conformation 3

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	110.452	C1	N3	H6	115.433
O2	C1	N3	130.913	O2	C1	H4	108.226
N3	C1	H4	120.861

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/3-21G Charges (e)

Number	Element	Mulliken
1	C	0.260
2	O	-0.527
3	N	-0.554
4	H	0.236
5	H	0.343
6	H	0.241

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

	x	y	z	Total
	-0.595	-2.181	0.000	2.261
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.693	-2.252	0.000
y	-2.252	-12.889	0.000
z	0.000	0.000	-18.321

Traceless
	x	y	z
x	-7.089	-2.252	0.000
y	-2.252	7.618	0.000
z	0.000	0.000	-0.530

Polar
3z²-r²	-1.059
x²-y²	-9.805
xy	-2.252
xz	0.000
yz	0.000

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

	x	y	z
x	3.734	-0.169	0.000
y	-0.169	3.244	0.000
z	0.000	0.000	1.006

<r²> (average value of r²) Å²

<r²>	42.166
(<r²>)^1/2	6.494