	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: PBE1PBE/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 PBE1PBE/cc-pVTZ

	hartrees
Energy at 0K	-169.741839
Energy at 298.15K	-169.745860
HF Energy	-169.741839
Nuclear repulsion energy	71.127941

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 PBE1PBE/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3895	3743	81.28
2	A'	3566	3427	10.00
3	A'	3040	2921	61.78
4	A'	1787	1718	206.46
5	A'	1423	1368	17.77
6	A'	1338	1286	171.67
7	A'	1198	1152	32.89
8	A'	1071	1029	213.16
9	A'	622	598	1.43
10	A"	1047	1006	3.32
11	A"	833	800	62.35
12	A"	413	397	64.64

Unscaled Zero Point Vibrational Energy (zpe) 10116.8 cm^-1
Scaled (by 0.961) Zero Point Vibrational Energy (zpe) 9722.3 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 PBE1PBE/cc-pVTZ

A	B	C
2.67027	0.37328	0.32750

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

Geometric Data calculated at PBE1PBE/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.371
O2	-0.999	-0.531
N3	1.193	-0.015
H4	-0.338	1.414
H5	-1.841	-0.073
H6	1.818	0.784

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3459	1.2543	1.0968	1.8942	1.8641
O2	1.3459		2.2523	2.0544	0.9590	3.1086
N3	1.2543	2.2523		2.0951	3.0354	1.0140
H4	1.0968	2.0544	2.0951		2.1144	2.2465
H5	1.8942	0.9590	3.0354	2.1144		3.7582
H6	1.8641	3.1086	1.0140	2.2465	3.7582

picture of hydroxymethylimine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	109.383	C1	N3	H6	110.083
O2	C1	N3	120.000	O2	C1	H4	114.106
N3	C1	H4	125.894

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.086
2	O	-0.197
3	N	-0.256
4	H	0.028
5	H	0.199
6	H	0.140

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

	x	y	z	Total
	-2.089	3.060	0.000	3.705
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-13.932	1.220	0.000
y	1.220	-17.770	0.000
z	0.000	0.000	-18.718

Traceless
	x	y	z
x	4.312	1.220	0.000
y	1.220	-1.445	0.000
z	0.000	0.000	-2.866

Polar
3z²-r²	-5.733
x²-y²	3.838
xy	1.220
xz	0.000
yz	0.000

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

	x	y	z
x	5.087	-0.009	0.000
y	-0.009	3.333	0.000
z	0.000	0.000	2.233

<r²> (average value of r²) Å²

<r²>	40.964
(<r²>)^1/2	6.400

Conformer 2 (CS OH down)

Jump to S1C1 S1C3

Energy calculated at PBE1PBE/cc-pVTZ

	hartrees
Energy at 0K	-169.750759
Energy at 298.15K	-169.754928
HF Energy	-169.750759
Nuclear repulsion energy	71.481291

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 PBE1PBE/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3782	3634	51.84
2	A'	3567	3428	8.99
3	A'	3116	2994	31.96
4	A'	1758	1690	272.91
5	A'	1403	1349	26.13
6	A'	1380	1326	0.49
7	A'	1196	1149	114.44
8	A'	1083	1040	165.29
9	A'	591	568	50.89
10	A"	1061	1020	0.28
11	A"	837	805	28.91
12	A"	636	611	171.33

Unscaled Zero Point Vibrational Energy (zpe) 10204.4 cm^-1
Scaled (by 0.961) Zero Point Vibrational Energy (zpe) 9806.4 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 PBE1PBE/cc-pVTZ

A	B	C
2.39736	0.38735	0.33347

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

Geometric Data calculated at PBE1PBE/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.414
O2	-1.107	-0.335
N3	1.152	-0.092
H4	-0.258	1.475
H5	-0.813	-1.256
H6	1.866	0.627

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3369	1.2582	1.0916	1.8578	1.8785
O2	1.3369		2.2719	1.9992	0.9667	3.1253
N3	1.2582	2.2719		2.1082	2.2838	1.0138
H4	1.0916	1.9992	2.1082		2.7868	2.2878
H5	1.8578	0.9667	2.2838	2.7868		3.2750
H6	1.8785	3.1253	1.0138	2.2878	3.2750

picture of hydroxymethylimine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	106.391	C1	N3	H6	111.087
O2	C1	N3	122.167	O2	C1	H4	110.405
N3	C1	H4	127.428

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.104
2	O	-0.240
3	N	-0.304
4	H	0.079
5	H	0.217
6	H	0.145

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

	x	y	z	Total
	-0.032	0.962	0.000	0.962
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-19.324	3.207	0.000
y	3.207	-14.124	0.000
z	0.000	0.000	-18.729

Traceless
	x	y	z
x	-2.898	3.207	0.000
y	3.207	4.903	0.000
z	0.000	0.000	-2.005

Polar
3z²-r²	-4.009
x²-y²	-5.200
xy	3.207
xz	0.000
yz	0.000

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

	x	y	z
x	4.649	0.069	0.000
y	0.069	3.658	0.000
z	0.000	0.000	2.238

<r²> (average value of r²) Å²

<r²>	40.301
(<r²>)^1/2	6.348

Conformer 3 (CS CH up)

Jump to S1C1 S1C2

Energy calculated at PBE1PBE/cc-pVTZ

	hartrees
Energy at 0K	-169.745276
Energy at 298.15K	-169.749384
HF Energy	-169.745276
Nuclear repulsion energy	71.100145

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 PBE1PBE/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3818	3669	36.31
2	A'	3477	3342	6.83
3	A'	3167	3043	11.72
4	A'	1759	1690	275.82
5	A'	1407	1352	1.66
6	A'	1359	1306	31.36
7	A'	1130	1086	276.45
8	A'	1097	1054	28.07
9	A'	594	571	33.49
10	A"	1078	1036	63.55
11	A"	860	826	56.15
12	A"	529	508	69.20

Unscaled Zero Point Vibrational Energy (zpe) 10136.3 cm^-1
Scaled (by 0.961) Zero Point Vibrational Energy (zpe) 9740.9 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 PBE1PBE/cc-pVTZ

A	B	C
2.26105	0.38164	0.32653

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

Geometric Data calculated at PBE1PBE/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.437
O2	-1.095	-0.349
N3	1.217	0.121
H4	-0.298	1.484
H5	-0.821	-1.273
H6	1.360	-0.889

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3480	1.2572	1.0880	1.8976	1.9000
O2	1.3480		2.3589	1.9983	0.9637	2.5139
N3	1.2572	2.3589		2.0378	2.4696	1.0203
H4	1.0880	1.9983	2.0378		2.8061	2.8951
H5	1.8976	0.9637	2.4696	2.8061		2.2154
H6	1.9000	2.5139	1.0203	2.8951	2.2154

picture of hydroxymethylimine state 1 conformation 3

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	109.217	C1	N3	H6	112.657
O2	C1	N3	129.740	O2	C1	H4	109.773
N3	C1	H4	120.487

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.103
2	O	-0.243
3	N	-0.309
4	H	0.130
5	H	0.198
6	H	0.121

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

	x	y	z	Total
	-1.025	-1.792	0.000	2.064
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.696	-1.871	0.000
y	-1.871	-13.060	0.000
z	0.000	0.000	-18.693

Traceless
	x	y	z
x	-6.819	-1.871	0.000
y	-1.871	7.634	0.000
z	0.000	0.000	-0.815

Polar
3z²-r²	-1.629
x²-y²	-9.635
xy	-1.871
xz	0.000
yz	0.000

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

	x	y	z
x	4.466	-0.118	0.000
y	-0.118	3.798	0.000
z	0.000	0.000	2.261

<r²> (average value of r²) Å²

<r²>	40.741
(<r²>)^1/2	6.383