	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/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 BLYP/cc-pVDZ

	hartrees
Energy at 0K	-169.827332
Energy at 298.15K	-169.831279
HF Energy	-169.827332
Nuclear repulsion energy	69.881769

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3636	3642	38.32
2	A'	3356	3361	0.66
3	A'	2895	2900	89.90
4	A'	1698	1700	160.96
5	A'	1362	1364	16.52
6	A'	1288	1291	134.36
7	A'	1150	1152	55.74
8	A'	1021	1022	196.40
9	A'	597	598	1.02
10	A"	988	989	3.38
11	A"	794	795	52.91
12	A"	400	401	54.09

Unscaled Zero Point Vibrational Energy (zpe) 9591.8 cm^-1
Scaled (by 1.0016) Zero Point Vibrational Energy (zpe) 9607.2 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/cc-pVDZ

A	B	C
2.51795	0.36310	0.31734

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

Geometric Data calculated at BLYP/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.384
O2	-1.012	-0.544
N3	1.211	-0.019
H4	-0.358	1.442
H5	-1.863	-0.060
H6	1.841	0.801

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3735	1.2766	1.1171	1.9149	1.8876
O2	1.3735		2.2844	2.0914	0.9789	3.1544
N3	1.2766	2.2844		2.1447	3.0741	1.0342
H4	1.1171	2.0914	2.1447		2.1259	2.2911
H5	1.9149	0.9789	3.0741	2.1259		3.8025
H6	1.8876	3.1544	1.0342	2.2911	3.8025

picture of hydroxymethylimine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	107.803	C1	N3	H6	109.099
O2	C1	N3	119.040	O2	C1	H4	113.820
N3	C1	H4	127.140

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.069
2	O	-0.119
3	N	-0.135
4	H	-0.029
5	H	0.139
6	H	0.075

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

	x	y	z	Total
	-1.907	2.761	0.000	3.356
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-13.827	1.142	0.000
y	1.142	-17.793	0.000
z	0.000	0.000	-18.383

Traceless
	x	y	z
x	4.261	1.142	0.000
y	1.142	-1.688	0.000
z	0.000	0.000	-2.573

Polar
3z²-r²	-5.146
x²-y²	3.966
xy	1.142
xz	0.000
yz	0.000

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

	x	y	z
x	5.111	0.057	0.000
y	0.057	3.084	0.000
z	0.000	0.000	1.621

<r²> (average value of r²) Å²

<r²>	41.845
(<r²>)^1/2	6.469

Conformer 2 (CS OH down)

Jump to S1C1 S1C3

Energy calculated at BLYP/cc-pVDZ

	hartrees
Energy at 0K	-169.836566
Energy at 298.15K	-169.840669
HF Energy	-169.836566
Nuclear repulsion energy	70.228188

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3510	3515	19.64
2	A'	3353	3359	0.20
3	A'	2991	2996	47.35
4	A'	1668	1671	216.10
5	A'	1341	1343	26.83
6	A'	1333	1335	1.80
7	A'	1151	1152	75.05
8	A'	1034	1035	165.11
9	A'	562	563	43.26
10	A"	995	997	1.20
11	A"	794	795	20.44
12	A"	634	635	149.82

Unscaled Zero Point Vibrational Energy (zpe) 9682.5 cm^-1
Scaled (by 1.0016) Zero Point Vibrational Energy (zpe) 9697.9 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 BLYP/cc-pVDZ

A	B	C
2.29509	0.37527	0.32253

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

Geometric Data calculated at BLYP/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.424
O2	-1.125	-0.345
N3	1.171	-0.094
H4	-0.289	1.497
H5	-0.799	-1.278
H6	1.890	0.650

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3630	1.2805	1.1107	1.8807	1.9038
O2	1.3630		2.3098	2.0230	0.9882	3.1753
N3	1.2805	2.3098		2.1588	2.2990	1.0343
H4	1.1107	2.0230	2.1588		2.8216	2.3380
H5	1.8807	0.9882	2.2990	2.8216		3.3091
H6	1.9038	3.1753	1.0343	2.3380	3.3091

picture of hydroxymethylimine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	105.124	C1	N3	H6	110.207
O2	C1	N3	121.768	O2	C1	H4	109.309
N3	C1	H4	128.922

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.097
2	O	-0.139
3	N	-0.175
4	H	-0.002
5	H	0.142
6	H	0.077

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

	x	y	z	Total
	0.044	0.762	0.000	0.763
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-18.996	2.940	0.000
y	2.940	-14.306	0.000
z	0.000	0.000	-18.381

Traceless
	x	y	z
x	-2.652	2.940	0.000
y	2.940	4.382	0.000
z	0.000	0.000	-1.730

Polar
3z²-r²	-3.461
x²-y²	-4.690
xy	2.940
xz	0.000
yz	0.000

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

	x	y	z
x	4.514	0.215	0.000
y	0.215	3.602	0.000
z	0.000	0.000	1.618

<r²> (average value of r²) Å²

<r²>	41.172
(<r²>)^1/2	6.417

Conformer 3 (CS CH up)

Jump to S1C1 S1C2

Energy calculated at BLYP/cc-pVDZ

	hartrees
Energy at 0K	-169.832570
Energy at 298.15K	-169.836617
HF Energy	-169.832570
Nuclear repulsion energy	69.767552

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3551	3556	11.18
2	A'	3256	3261	13.13
3	A'	3066	3071	13.83
4	A'	1665	1668	216.50
5	A'	1359	1361	1.16
6	A'	1309	1311	26.35
7	A'	1097	1099	178.41
8	A'	1037	1038	83.19
9	A'	557	558	29.56
10	A"	1021	1023	65.11
11	A"	807	809	30.25
12	A"	544	545	65.10

Unscaled Zero Point Vibrational Energy (zpe) 9634.2 cm^-1
Scaled (by 1.0016) Zero Point Vibrational Energy (zpe) 9649.6 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 BLYP/cc-pVDZ

A	B	C
2.21134	0.36560	0.31373

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

Geometric Data calculated at BLYP/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.440
O2	-1.118	-0.362
N3	1.243	0.136
H4	-0.318	1.499
H5	-0.815	-1.299
H6	1.377	-0.898

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3757	1.2795	1.1057	1.9206	1.9198
O2	1.3757		2.4123	2.0259	0.9848	2.5514
N3	1.2795	2.4123		2.0723	2.5083	1.0420
H4	1.1057	2.0259	2.0723		2.8422	2.9355
H5	1.9206	0.9848	2.5083	2.8422		2.2281
H6	1.9198	2.5514	1.0420	2.9355	2.2281

picture of hydroxymethylimine state 1 conformation 3

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	107.754	C1	N3	H6	111.168
O2	C1	N3	130.562	O2	C1	H4	108.970
N3	C1	H4	120.469

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.080
2	O	-0.137
3	N	-0.155
4	H	0.029
5	H	0.130
6	H	0.054

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

	x	y	z	Total
	-0.892	-1.770	0.000	1.981
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.133	-1.667	0.000
y	-1.667	-13.378	0.000
z	0.000	0.000	-18.378

Traceless
	x	y	z
x	-6.255	-1.667	0.000
y	-1.667	6.878	0.000
z	0.000	0.000	-0.623

Polar
3z²-r²	-1.245
x²-y²	-8.756
xy	-1.667
xz	0.000
yz	0.000

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

	x	y	z
x	4.219	-0.139	0.000
y	-0.139	3.797	0.000
z	0.000	0.000	1.641

<r²> (average value of r²) Å²

<r²>	41.765
(<r²>)^1/2	6.463