	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: BLYP/STO-3G

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 BLYP/STO-3G

	hartrees
Energy at 0K	-167.516170
Energy at 298.15K	-167.519906
HF Energy	-167.516170
Nuclear repulsion energy	67.275294

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 BLYP/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3532	3268	17.89
2	A'	3312	3064	19.33
3	A'	3123	2889	7.07
4	A'	1700	1573	50.63
5	A'	1464	1354	22.26
6	A'	1322	1223	27.39
7	A'	1245	1152	75.62
8	A'	1071	991	91.67
9	A'	537	496	1.52
10	A"	979	906	2.96
11	A"	749	693	37.01
12	A"	412	381	22.60

Unscaled Zero Point Vibrational Energy (zpe) 9722.0 cm^-1
Scaled (by 0.9252) Zero Point Vibrational Energy (zpe) 8994.8 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 BLYP/STO-3G

A	B	C
2.20676	0.34338	0.29714

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

Geometric Data calculated at BLYP/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.414
O2	-1.047	-0.563
N3	1.252	-0.050
H4	-0.347	1.485
H5	-1.904	0.030
H6	1.860	0.853

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.4318	1.3353	1.1255	1.9427	1.9107
O2	1.4318		2.3555	2.1641	1.0423	3.2328
N3	1.3353	2.3555		2.2161	3.1574	1.0879
H4	1.1255	2.1641	2.2161		2.1316	2.2950
H5	1.9427	1.0423	3.1574	2.1316		3.8529
H6	1.9107	3.2328	1.0879	2.2950	3.8529

picture of hydroxymethylimine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	102.333	C1	N3	H6	103.617
O2	C1	N3	116.648	O2	C1	H4	115.086
N3	C1	H4	128.266

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.070
2	O	-0.172
3	N	-0.292
4	H	0.060
5	H	0.192
6	H	0.141

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

	x	y	z	Total
	-1.953	2.638	0.000	3.282
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-13.992	0.974	0.000
y	0.974	-16.104	0.000
z	0.000	0.000	-16.676

Traceless
	x	y	z
x	2.398	0.974	0.000
y	0.974	-0.770	0.000
z	0.000	0.000	-1.628

Polar
3z²-r²	-3.256
x²-y²	2.112
xy	0.974
xz	0.000
yz	0.000

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

	x	y	z
x	3.832	0.244	0.000
y	0.244	1.645	0.000
z	0.000	0.000	0.450

<r²> (average value of r²) Å²

<r²>	43.197
(<r²>)^1/2	6.572

Conformer 2 (CS OH down)

Jump to S1C1 S1C3

Energy calculated at BLYP/STO-3G

	hartrees
Energy at 0K	-167.526942
Energy at 298.15K	-167.530841
HF Energy	-167.526942
Nuclear repulsion energy	67.832552

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 BLYP/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3469	3210	16.54
2	A'	3319	3070	14.33
3	A'	3219	2978	1.26
4	A'	1679	1554	85.57
5	A'	1474	1364	13.62
6	A'	1341	1240	20.20
7	A'	1200	1110	15.27
8	A'	1083	1002	68.33
9	A'	494	457	29.49
10	A"	998	923	3.68
11	A"	765	708	57.85
12	A"	670	620	61.94

Unscaled Zero Point Vibrational Energy (zpe) 9855.3 cm^-1
Scaled (by 0.9252) Zero Point Vibrational Energy (zpe) 9118.1 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 BLYP/STO-3G

A	B	C
2.03625	0.35768	0.30424

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

Geometric Data calculated at BLYP/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.460
O2	-1.163	-0.351
N3	1.200	-0.126
H4	-0.285	1.543
H5	-0.727	-1.303
H6	1.915	0.691

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.4180	1.3357	1.1197	1.9073	1.9291
O2	1.4180		2.3739	2.0878	1.0469	3.2500
N3	1.3357	2.3739		2.2342	2.2584	1.0860
H4	1.1197	2.0878	2.2342		2.8802	2.3593
H5	1.9073	1.0469	2.2584	2.8802		3.3106
H6	1.9291	3.2500	1.0860	2.3593	3.3106

picture of hydroxymethylimine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	100.300	C1	N3	H6	105.150
O2	C1	N3	119.070	O2	C1	H4	110.154
N3	C1	H4	130.775

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.072
2	O	-0.181
3	N	-0.318
4	H	0.078
5	H	0.205
6	H	0.143

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

	x	y	z	Total
	-0.202	0.760	0.000	0.786
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-17.992	2.585	0.000
y	2.585	-13.490	0.000
z	0.000	0.000	-16.670

Traceless
	x	y	z
x	-2.912	2.585	0.000
y	2.585	3.841	0.000
z	0.000	0.000	-0.929

Polar
3z²-r²	-1.859
x²-y²	-4.502
xy	2.585
xz	0.000
yz	0.000

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

	x	y	z
x	3.060	0.353	0.000
y	0.353	2.191	0.000
z	0.000	0.000	0.452

<r²> (average value of r²) Å²

<r²>	42.132
(<r²>)^1/2	6.491

Conformer 3 (CS CH up)

Jump to S1C1 S1C2

Energy calculated at BLYP/STO-3G

	hartrees
Energy at 0K	-167.524669
Energy at 298.15K	-167.528527
HF Energy	-167.524669
Nuclear repulsion energy	67.213883

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 BLYP/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3475	3215	29.60
2	A'	3306	3059	1.29
3	A'	3228	2987	45.50
4	A'	1657	1533	64.13
5	A'	1448	1340	17.81
6	A'	1427	1320	1.13
7	A'	1204	1114	59.01
8	A'	1047	969	47.14
9	A'	514	476	26.49
10	A"	1069	989	45.69
11	A"	752	695	1.48
12	A"	564	522	54.77

Unscaled Zero Point Vibrational Energy (zpe) 9845.8 cm^-1
Scaled (by 0.9252) Zero Point Vibrational Energy (zpe) 9109.4 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 BLYP/STO-3G

A	B	C
2.08084	0.33884	0.29139

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

Geometric Data calculated at BLYP/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.457
O2	-1.168	-0.370
N3	1.298	0.140
H4	-0.305	1.529
H5	-0.760	-1.335
H6	1.322	-0.955

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.4306	1.3358	1.1151	1.9459	1.9336
O2	1.4306		2.5177	2.0859	1.0472	2.5570
N3	1.3358	2.5177		2.1210	2.5319	1.0954
H4	1.1151	2.0859	2.1210		2.8998	2.9693
H5	1.9459	1.0472	2.5319	2.8998		2.1160
H6	1.9336	2.5570	1.0954	2.9693	2.1160

picture of hydroxymethylimine state 1 conformation 3

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	102.395	C1	N3	H6	104.944
O2	C1	N3	131.000	O2	C1	H4	109.415
N3	C1	H4	119.585

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.065
2	O	-0.174
3	N	-0.287
4	H	0.091
5	H	0.185
6	H	0.119

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

	x	y	z	Total
	-1.137	-1.689	0.000	2.036
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-20.990	-1.511	0.000
y	-1.511	-12.897	0.000
z	0.000	0.000	-16.704

Traceless
	x	y	z
x	-6.190	-1.511	0.000
y	-1.511	5.950	0.000
z	0.000	0.000	0.240

Polar
3z²-r²	0.480
x²-y²	-8.093
xy	-1.511
xz	0.000
yz	0.000

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

	x	y	z
x	2.696	-0.107	0.000
y	-0.107	2.458	0.000
z	0.000	0.000	0.491

<r²> (average value of r²) Å²

<r²>	43.163
(<r²>)^1/2	6.570