	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: PBEPBEultrafine/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 PBEPBEultrafine/cc-pVTZ

	hartrees
Energy at 0K	-169.741835
Energy at 298.15K	-169.745808
HF Energy	-169.741835
Nuclear repulsion energy	70.422039

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 PBEPBEultrafine/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3719	3693	53.42
2	A'	3440	3417	5.90
3	A'	2932	2912	74.77
4	A'	1706	1695	176.80
5	A'	1362	1353	13.28
6	A'	1286	1278	149.67
7	A'	1153	1145	35.90
8	A'	1021	1014	216.60
9	A'	598	594	1.68
10	A"	989	982	2.83
11	A"	798	792	63.31
12	A"	420	417	55.48

Unscaled Zero Point Vibrational Energy (zpe) 9712.5 cm^-1
Scaled (by 0.9931) Zero Point Vibrational Energy (zpe) 9645.5 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 PBEPBEultrafine/cc-pVTZ

A	B	C
2.58886	0.36720	0.32159

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

Geometric Data calculated at PBEPBEultrafine/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.379
O2	-1.007	-0.539
N3	1.203	-0.016
H4	-0.351	1.427
H5	-1.854	-0.066
H6	1.834	0.791

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3624	1.2663	1.1055	1.9067	1.8794
O2	1.3624		2.2711	2.0730	0.9710	3.1363
N3	1.2663	2.2711		2.1204	3.0579	1.0237
H4	1.1055	2.0730	2.1204		2.1187	2.2751
H5	1.9067	0.9710	3.0579	2.1187		3.7861
H6	1.8794	3.1363	1.0237	2.2751	3.7861

picture of hydroxymethylimine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	108.434	C1	N3	H6	109.866
O2	C1	N3	119.489	O2	C1	H4	113.875
N3	C1	H4	126.636

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.073
2	O	-0.177
3	N	-0.231
4	H	0.011
5	H	0.192
6	H	0.133

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

	x	y	z	Total
	-2.012	2.915	0.000	3.542
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-14.059	1.238	0.000
y	1.238	-17.960	0.000
z	0.000	0.000	-18.852

Traceless
	x	y	z
x	4.347	1.238	0.000
y	1.238	-1.504	0.000
z	0.000	0.000	-2.842

Polar
3z²-r²	-5.685
x²-y²	3.900
xy	1.238
xz	0.000
yz	0.000

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

	x	y	z
x	5.411	0.010	0.000
y	0.010	3.539	0.000
z	0.000	0.000	2.288

<r²> (average value of r²) Å²

<r²>	41.612
(<r²>)^1/2	6.451

Conformer 2 (CS OH down)

Jump to S1C1 S1C3

Energy calculated at PBEPBEultrafine/cc-pVTZ

	hartrees
Energy at 0K	-169.750445
Energy at 298.15K	-169.754559
HF Energy	-169.750445
Nuclear repulsion energy	70.781781

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 PBEPBEultrafine/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3594	3569	29.63
2	A'	3437	3413	4.13
3	A'	3014	2993	37.72
4	A'	1676	1664	235.81
5	A'	1343	1334	23.44
6	A'	1335	1326	0.20
7	A'	1149	1141	92.79
8	A'	1035	1028	165.31
9	A'	567	563	46.89
10	A"	1003	996	1.28
11	A"	800	794	25.65
12	A"	633	629	157.52

Unscaled Zero Point Vibrational Energy (zpe) 9793.2 cm^-1
Scaled (by 0.9931) Zero Point Vibrational Energy (zpe) 9725.6 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 PBEPBEultrafine/cc-pVTZ

A	B	C
2.34358	0.38036	0.32725

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

Geometric Data calculated at PBEPBEultrafine/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	1.162	-0.093
H4	-0.271	1.486
H5	-0.805	-1.268
H6	1.883	0.634

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3517	1.2705	1.0999	1.8700	1.8948
O2	1.3517		2.2936	2.0127	0.9798	3.1547
N3	1.2705	2.2936		2.1326	2.2911	1.0236
H4	1.0999	2.0127	2.1326		2.8053	2.3160
H5	1.8700	0.9798	2.2911	2.8053		3.2924
H6	1.8948	3.1547	1.0236	2.3160	3.2924

picture of hydroxymethylimine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	105.550	C1	N3	H6	110.908
O2	C1	N3	121.978	O2	C1	H4	109.941
N3	C1	H4	128.081

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.091
2	O	-0.218
3	N	-0.278
4	H	0.062
5	H	0.207
6	H	0.136

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

	x	y	z	Total
	-0.015	0.888	0.000	0.889
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-19.358	3.141	0.000
y	3.141	-14.399	0.000
z	0.000	0.000	-18.862

Traceless
	x	y	z
x	-2.728	3.141	0.000
y	3.141	4.711	0.000
z	0.000	0.000	-1.983

Polar
3z²-r²	-3.966
x²-y²	-4.959
xy	3.141
xz	0.000
yz	0.000

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

	x	y	z
x	4.906	0.137	0.000
y	0.137	3.918	0.000
z	0.000	0.000	2.292

<r²> (average value of r²) Å²

<r²>	40.937
(<r²>)^1/2	6.398

Conformer 3 (CS CH up)

Jump to S1C1 S1C2

Energy calculated at PBEPBEultrafine/cc-pVTZ

	hartrees
Energy at 0K	-169.745532
Energy at 298.15K	-169.749588
HF Energy	-169.745532
Nuclear repulsion energy	70.319434

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 PBEPBEultrafine/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3636	3611	19.87
2	A'	3344	3321	8.36
3	A'	3073	3052	11.81
4	A'	1676	1664	237.91
5	A'	1360	1350	0.86
6	A'	1306	1297	29.25
7	A'	1081	1074	239.62
8	A'	1045	1038	51.51
9	A'	568	564	29.72
10	A"	1027	1020	68.45
11	A"	817	811	41.69
12	A"	535	532	61.57

Unscaled Zero Point Vibrational Energy (zpe) 9733.5 cm^-1
Scaled (by 0.9931) Zero Point Vibrational Energy (zpe) 9666.3 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 PBEPBEultrafine/cc-pVTZ

A	B	C
2.23766	0.37174	0.31878

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

Geometric Data calculated at PBEPBEultrafine/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	-0.818	-1.289
H6	1.381	-0.889

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3649	1.2693	1.0958	1.9117	1.9163
O2	1.3649		2.3906	2.0127	0.9764	2.5468
N3	1.2693	2.3906		2.0546	2.4932	1.0308
H4	1.0958	2.0127	2.0546		2.8254	2.9188
H5	1.9117	0.9764	2.4932	2.8254		2.2358
H6	1.9163	2.5468	1.0308	2.9188	2.2358

picture of hydroxymethylimine state 1 conformation 3

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	108.329	C1	N3	H6	112.433
O2	C1	N3	130.292	O2	C1	H4	109.269
N3	C1	H4	120.439

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.083
2	O	-0.221
3	N	-0.279
4	H	0.115
5	H	0.190
6	H	0.112

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

	x	y	z	Total
	-0.963	-1.772	0.000	2.017
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.636	-1.843	0.000
y	-1.843	-13.375	0.000
z	0.000	0.000	-18.834

Traceless
	x	y	z
x	-6.532	-1.843	0.000
y	-1.843	7.360	0.000
z	0.000	0.000	-0.829

Polar
3z²-r²	-1.657
x²-y²	-9.262
xy	-1.843
xz	0.000
yz	0.000

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

	x	y	z
x	4.711	-0.057	0.000
y	-0.057	4.061	0.000
z	0.000	0.000	2.316

<r²> (average value of r²) Å²

<r²>	41.511
(<r²>)^1/2	6.443