	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: PBEPBE/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 PBEPBE/aug-cc-pVTZ

	hartrees
Energy at 0K	-169.747969
Energy at 298.15K	-169.751942
HF Energy	-169.747969
Nuclear repulsion energy	70.407659

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 PBEPBE/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3714	3690	60.69
2	A'	3443	3420	10.99
3	A'	2944	2925	62.10
4	A'	1695	1684	204.98
5	A'	1354	1345	11.91
6	A'	1281	1273	155.41
7	A'	1149	1142	29.61
8	A'	1015	1009	220.69
9	A'	597	593	1.83
10	A"	983	977	1.47
11	A"	795	790	68.42
12	A"	426	423	55.72

Unscaled Zero Point Vibrational Energy (zpe) 9698.0 cm^-1
Scaled (by 0.9935) Zero Point Vibrational Energy (zpe) 9635.0 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 PBEPBE/aug-cc-pVTZ

A	B	C
2.58916	0.36704	0.32147

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

Geometric Data calculated at PBEPBE/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.380
O2	-1.007	-0.538
N3	1.203	-0.016
H4	-0.347	1.428
H5	-1.858	-0.070
H6	1.840	0.784

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3626	1.2665	1.1045	1.9115	1.8839
O2	1.3626		2.2707	2.0744	0.9714	3.1391
N3	1.2665	2.2707		2.1188	3.0613	1.0233
H4	1.1045	2.0744	2.1188		2.1278	2.2796
H5	1.9115	0.9714	3.0613	2.1278		3.7952
H6	1.8839	3.1391	1.0233	2.2796	3.7952

picture of hydroxymethylimine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	108.810	C1	N3	H6	110.269
O2	C1	N3	119.418	O2	C1	H4	114.051
N3	C1	H4	126.531

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.022
2	O	-0.226
3	N	-0.405
4	H	0.371
5	H	0.164
6	H	0.118

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

	x	y	z	Total
	-2.020	2.964	0.000	3.587
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-14.481	1.245	0.000
y	1.245	-18.398	0.000
z	0.000	0.000	-19.285

Traceless
	x	y	z
x	4.360	1.245	0.000
y	1.245	-1.515	0.000
z	0.000	0.000	-2.846

Polar
3z²-r²	-5.691
x²-y²	3.917
xy	1.245
xz	0.000
yz	0.000

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

	x	y	z
x	6.041	-0.020	-0.001
y	-0.020	4.212	-0.000
z	-0.001	-0.000	3.150

<r²> (average value of r²) Å²

<r²>	41.904
(<r²>)^1/2	6.473

Conformer 2 (CS OH down)

Jump to S1C1 S1C3

Energy calculated at PBEPBE/aug-cc-pVTZ

	hartrees
Energy at 0K	-169.755935
Energy at 298.15K	-169.760042
HF Energy	-169.755935
Nuclear repulsion energy	70.753819

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 PBEPBE/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3592	3568	34.58
2	A'	3439	3417	7.78
3	A'	3023	3003	30.35
4	A'	1665	1654	265.88
5	A'	1337	1328	18.01
6	A'	1329	1320	1.14
7	A'	1145	1138	93.63
8	A'	1032	1025	168.80
9	A'	567	563	45.45
10	A"	999	993	1.97
11	A"	799	794	29.99
12	A"	625	621	152.08

Unscaled Zero Point Vibrational Energy (zpe) 9776.0 cm^-1
Scaled (by 0.9935) Zero Point Vibrational Energy (zpe) 9712.5 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 PBEPBE/aug-cc-pVTZ

A	B	C
2.34317	0.37993	0.32692

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

Geometric Data calculated at PBEPBE/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.420
O2	-1.118	-0.340
N3	1.163	-0.093
H4	-0.267	1.487
H5	-0.813	-1.271
H6	1.887	0.630

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3520	1.2709	1.0991	1.8763	1.8986
O2	1.3520		2.2941	2.0149	0.9799	3.1577
N3	1.2709	2.2941		2.1304	2.2999	1.0233
H4	1.0991	2.0149	2.1304		2.8109	2.3180
H5	1.8763	0.9799	2.2999	2.8109		3.3017
H6	1.8986	3.1577	1.0233	2.3180	3.3017

picture of hydroxymethylimine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	106.049	C1	N3	H6	111.239
O2	C1	N3	121.975	O2	C1	H4	110.155
N3	C1	H4	127.870

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.052
2	O	-0.252
3	N	-0.427
4	H	0.442
5	H	0.188
6	H	0.100

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

	x	y	z	Total
	-0.045	0.949	0.000	0.950
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-19.852	3.210	0.000
y	3.210	-14.740	0.000
z	0.000	0.000	-19.276

Traceless
	x	y	z
x	-2.844	3.210	0.000
y	3.210	4.824	0.000
z	0.000	0.000	-1.980

Polar
3z²-r²	-3.960
x²-y²	-5.112
xy	3.210
xz	0.000
yz	0.000

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

	x	y	z
x	5.567	0.094	0.000
y	0.094	4.490	0.000
z	0.000	0.000	3.133

<r²> (average value of r²) Å²

<r²>	41.237
(<r²>)^1/2	6.422

Conformer 3 (CS CH up)

Jump to S1C1 S1C2

Energy calculated at PBEPBE/aug-cc-pVTZ

	hartrees
Energy at 0K	-169.750590
Energy at 298.15K	-169.754631
HF Energy	-169.750590
Nuclear repulsion energy	70.284942

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 PBEPBE/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3635	3611	25.42
2	A'	3350	3329	9.35
3	A'	3078	3058	9.48
4	A'	1666	1656	262.06
5	A'	1357	1349	0.79
6	A'	1296	1288	32.10
7	A'	1076	1069	249.87
8	A'	1036	1029	45.52
9	A'	564	560	27.80
10	A"	1022	1015	65.89
11	A"	813	807	40.83
12	A"	526	522	60.39

Unscaled Zero Point Vibrational Energy (zpe) 9709.2 cm^-1
Scaled (by 0.9935) Zero Point Vibrational Energy (zpe) 9646.1 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 PBEPBE/aug-cc-pVTZ

A	B	C
2.23345	0.37139	0.31844

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

Geometric Data calculated at PBEPBE/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.439
O2	-1.109	-0.357
N3	1.231	0.130
H4	-0.309	1.490
H5	-0.825	-1.292
H6	1.390	-0.887

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3659	1.2695	1.0954	1.9178	1.9216
O2	1.3659		2.3907	2.0136	0.9765	2.5547
N3	1.2695	2.3907		2.0550	2.5002	1.0300
H4	1.0954	2.0136	2.0550		2.8295	2.9225
H5	1.9178	0.9765	2.5002	2.8295		2.2517
H6	1.9216	2.5547	1.0300	2.9225	2.2517

picture of hydroxymethylimine state 1 conformation 3

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	108.787	C1	N3	H6	112.961
O2	C1	N3	130.204	O2	C1	H4	109.301
N3	C1	H4	120.496

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.056
2	O	-0.247
3	N	-0.398
4	H	0.448
5	H	0.147
6	H	0.105

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

	x	y	z	Total
	-0.979	-1.728	0.000	1.986
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.143	-1.970	0.000
y	-1.970	-13.615	0.000
z	0.000	0.000	-19.229

Traceless
	x	y	z
x	-6.721	-1.970	0.000
y	-1.970	7.571	0.000
z	0.000	0.000	-0.850

Polar
3z²-r²	-1.700
x²-y²	-9.528
xy	-1.970
xz	0.000
yz	0.000

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

	x	y	z
x	5.475	0.068	0.000
y	0.068	4.539	0.000
z	0.000	0.000	3.117

<r²> (average value of r²) Å²

<r²>	41.796
(<r²>)^1/2	6.465