	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/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/cc-pVTZ

	hartrees
Energy at 0K	-169.741833
Energy at 298.15K	-169.745804
HF Energy	-169.741833
Nuclear repulsion energy	70.421999

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3721	3696	53.46
2	A'	3440	3416	5.90
3	A'	2933	2913	74.77
4	A'	1706	1695	176.77
5	A'	1362	1353	13.30
6	A'	1287	1278	150.31
7	A'	1154	1146	35.34
8	A'	1021	1013	216.46
9	A'	598	594	1.71
10	A"	989	982	2.75
11	A"	797	791	63.47
12	A"	418	415	55.38

Unscaled Zero Point Vibrational Energy (zpe) 9712.3 cm^-1
Scaled (by 0.9931) Zero Point Vibrational Energy (zpe) 9645.2 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 PBEPBE/cc-pVTZ

A	B	C
2.58893	0.36720	0.32159

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

Geometric Data calculated at PBEPBE/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	1.9068	1.8795
O2	1.3624		2.2711	2.0730	0.9710	3.1364
N3	1.2663	2.2711		2.1204	3.0580	1.0236
H4	1.1055	2.0730	2.1204		2.1189	2.2751
H5	1.9068	0.9710	3.0580	2.1189		3.7861
H6	1.8795	3.1364	1.0236	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	108.440	C1	N3	H6	109.869
O2	C1	N3	119.490	O2	C1	H4	113.876
N3	C1	H4	126.634

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.073
2	O	-0.177
3	N	-0.232
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	-2.843

Polar
3z²-r²	-5.685
x²-y²	3.901
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	0.011	0.000
y	0.011	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 PBEPBE/cc-pVTZ

	hartrees
Energy at 0K	-169.750445
Energy at 298.15K	-169.754559
HF Energy	-169.750445
Nuclear repulsion energy	70.781805

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3596	3571	29.58
2	A'	3436	3413	4.14
3	A'	3015	2995	37.74
4	A'	1676	1665	235.74
5	A'	1343	1334	23.50
6	A'	1335	1326	0.25
7	A'	1149	1141	92.10
8	A'	1036	1029	165.97
9	A'	567	563	46.85
10	A"	1004	997	1.23
11	A"	802	797	26.26
12	A"	633	629	157.04

Unscaled Zero Point Vibrational Energy (zpe) 9796.5 cm^-1
Scaled (by 0.9931) Zero Point Vibrational Energy (zpe) 9728.9 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 PBEPBE/cc-pVTZ

A	B	C
2.34359	0.38036	0.32725

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

Geometric Data calculated at PBEPBE/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		3.2923
H6	1.8948	3.1547	1.0236	2.3160	3.2923

picture of hydroxymethylimine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	105.547	C1	N3	H6	110.910
O2	C1	N3	121.978	O2	C1	H4	109.938
N3	C1	H4	128.083

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/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	0.888
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-19.358	3.140	0.000
y	3.140	-14.399	0.000
z	0.000	0.000	-18.862

Traceless
	x	y	z
x	-2.727	3.140	0.000
y	3.140	4.710	0.000
z	0.000	0.000	-1.983

Polar
3z²-r²	-3.966
x²-y²	-4.959
xy	3.140
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	0.136	0.000
y	0.136	3.919	0.000
z	0.000	0.000	2.291

<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 PBEPBE/cc-pVTZ

	hartrees
Energy at 0K	-169.745527
Energy at 298.15K	-169.749580
HF Energy	-169.745527
Nuclear repulsion energy	70.320235

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3637	3612	19.84
2	A'	3343	3320	8.36
3	A'	3074	3053	11.81
4	A'	1676	1664	237.60
5	A'	1360	1350	0.85
6	A'	1306	1297	29.07
7	A'	1080	1072	244.99
8	A'	1044	1036	46.28
9	A'	566	562	29.95
10	A"	1027	1019	68.20
11	A"	816	811	42.09
12	A"	534	530	61.53

Unscaled Zero Point Vibrational Energy (zpe) 9730.6 cm^-1
Scaled (by 0.9931) Zero Point Vibrational Energy (zpe) 9663.5 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/cc-pVTZ

A	B	C
2.23722	0.37178	0.31880

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

Geometric Data calculated at PBEPBE/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	-0.890

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3649	1.2693	1.0958	1.9117	1.9161
O2	1.3649		2.3905	2.0128	0.9765	2.5464
N3	1.2693	2.3905		2.0547	2.4928	1.0308
H4	1.0958	2.0128	2.0547		2.8254	2.9187
H5	1.9117	0.9765	2.4928	2.8254		2.2351
H6	1.9161	2.5464	1.0308	2.9187	2.2351

picture of hydroxymethylimine state 1 conformation 3

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	108.319	C1	N3	H6	112.418
O2	C1	N3	130.281	O2	C1	H4	109.274
N3	C1	H4	120.445

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/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
	-0.964	-1.772	0.000	2.017
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.639	-1.843	0.000
y	-1.843	-13.374	0.000
z	0.000	0.000	-18.834

Traceless
	x	y	z
x	-6.534	-1.843	0.000
y	-1.843	7.362	0.000
z	0.000	0.000	-0.828

Polar
3z²-r²	-1.655
x²-y²	-9.264
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	4.710	-0.057	0.000
y	-0.057	4.062	0.000
z	0.000	0.000	2.316

<r²> (average value of r²) Å²

<r²>	41.509
(<r²>)^1/2	6.443