	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: HSEh1PBE/6-31G(2df,p)

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 HSEh1PBE/6-31G(2df,p)

	hartrees
Energy at 0K	-169.701913
Energy at 298.15K	-169.705931
HF Energy	-169.701913
Nuclear repulsion energy	71.084496

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 HSEh1PBE/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3900	3735	74.20
2	A'	3575	3423	7.08
3	A'	3043	2914	61.23
4	A'	1803	1727	196.25
5	A'	1431	1370	17.92
6	A'	1346	1289	169.41
7	A'	1208	1157	32.66
8	A'	1078	1032	203.54
9	A'	622	596	1.48
10	A"	1052	1008	5.14
11	A"	839	804	57.40
12	A"	414	397	62.33

Unscaled Zero Point Vibrational Energy (zpe) 10154.6 cm^-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 9725.1 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 HSEh1PBE/6-31G(2df,p)

A	B	C
2.65802	0.37325	0.32729

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

Geometric Data calculated at HSEh1PBE/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.371
O2	-1.001	-0.527
N3	1.195	-0.021
H4	-0.338	1.417
H5	-1.840	-0.062
H6	1.821	0.778

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3445	1.2575	1.0996	1.8902	1.8658
O2	1.3445		2.2529	2.0539	0.9590	3.1087
N3	1.2575	2.2529		2.1022	3.0348	1.0154
H4	1.0996	2.0539	2.1022		2.1081	2.2517
H5	1.8902	0.9590	3.0348	2.1081		3.7559
H6	1.8658	3.1087	1.0154	2.2517	3.7559

picture of hydroxymethylimine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	109.136	C1	N3	H6	109.891
O2	C1	N3	119.922	O2	C1	H4	113.983
N3	C1	H4	126.095

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	0.115
2	O	-0.357
3	N	-0.438
4	H	0.108
5	H	0.321
6	H	0.251

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

	x	y	z	Total
	-2.085	2.958	0.000	3.619
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-13.677	1.137	0.000
y	1.137	-17.437	0.000
z	0.000	0.000	-18.363

Traceless
	x	y	z
x	4.223	1.137	0.000
y	1.137	-1.417	0.000
z	0.000	0.000	-2.806

Polar
3z²-r²	-5.612
x²-y²	3.760
xy	1.137
xz	0.000
yz	0.000

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

	x	y	z
x	4.840	0.052	0.000
y	0.052	3.002	0.000
z	0.000	0.000	1.887

<r²> (average value of r²) Å²

<r²>	40.787
(<r²>)^1/2	6.386

Conformer 2 (CS OH down)

Jump to S1C1 S1C3

Energy calculated at HSEh1PBE/6-31G(2df,p)

	hartrees
Energy at 0K	-169.710957
Energy at 298.15K	-169.715127
HF Energy	-169.710957
Nuclear repulsion energy	71.421647

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 HSEh1PBE/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3787	3627	47.13
2	A'	3575	3423	6.54
3	A'	3120	2988	34.41
4	A'	1772	1697	254.00
5	A'	1407	1348	30.85
6	A'	1391	1332	0.07
7	A'	1202	1151	114.63
8	A'	1089	1043	151.69
9	A'	591	566	49.19
10	A"	1064	1019	0.01
11	A"	841	806	23.98
12	A"	645	618	169.23

Unscaled Zero Point Vibrational Energy (zpe) 10242.9 cm^-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 9809.6 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 HSEh1PBE/6-31G(2df,p)

A	B	C
2.39282	0.38676	0.33295

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

Geometric Data calculated at HSEh1PBE/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.414
O2	-1.109	-0.332
N3	1.153	-0.096
H4	-0.262	1.476
H5	-0.811	-1.252
H6	1.868	0.625

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3363	1.2612	1.0942	1.8531	1.8800
O2	1.3363		2.2744	1.9966	0.9671	3.1268
N3	1.2612	2.2744		2.1159	2.2795	1.0153
H4	1.0942	1.9966	2.1159		2.7832	2.2941
H5	1.8531	0.9671	2.2795	2.7832		3.2714
H6	1.8800	3.1268	1.0153	2.2941	3.2714

picture of hydroxymethylimine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	106.014	C1	N3	H6	110.878
O2	C1	N3	122.207	O2	C1	H4	110.070
N3	C1	H4	127.722

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	0.146
2	O	-0.363
3	N	-0.495
4	H	0.137
5	H	0.321
6	H	0.254

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

	x	y	z	Total
	-0.077	0.880	0.000	0.883
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-18.917	3.088	0.000
y	3.088	-13.887	0.000
z	0.000	0.000	-18.347

Traceless
	x	y	z
x	-2.800	3.088	0.000
y	3.088	4.745	0.000
z	0.000	0.000	-1.944

Polar
3z²-r²	-3.889
x²-y²	-5.030
xy	3.088
xz	0.000
yz	0.000

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

	x	y	z
x	4.367	0.131	0.000
y	0.131	3.377	0.000
z	0.000	0.000	1.883

<r²> (average value of r²) Å²

<r²>	40.126
(<r²>)^1/2	6.334

Conformer 3 (CS CH up)

Jump to S1C1 S1C2

Energy calculated at HSEh1PBE/6-31G(2df,p)

	hartrees
Energy at 0K	-169.705745
Energy at 298.15K	-169.709859
HF Energy	-169.705745
Nuclear repulsion energy	71.043938

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 HSEh1PBE/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3825	3664	30.51
2	A'	3486	3338	3.94
3	A'	3179	3045	13.83
4	A'	1770	1696	256.62
5	A'	1412	1352	1.25
6	A'	1370	1312	25.07
7	A'	1135	1087	248.38
8	A'	1102	1055	42.30
9	A'	595	570	34.04
10	A"	1086	1040	53.34
11	A"	861	824	54.33
12	A"	544	521	70.73

Unscaled Zero Point Vibrational Energy (zpe) 10181.8 cm^-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 9751.1 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 HSEh1PBE/6-31G(2df,p)

A	B	C
2.26955	0.38036	0.32577

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

Geometric Data calculated at HSEh1PBE/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.435
O2	-1.097	-0.346
N3	1.220	0.119
H4	-0.299	1.483
H5	-0.822	-1.269
H6	1.356	-0.893

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3467	1.2604	1.0900	1.8922	1.8984
O2	1.3467		2.3636	1.9959	0.9639	2.5138
N3	1.2604	2.3636		2.0415	2.4695	1.0217
H4	1.0900	1.9959	2.0415		2.8021	2.8960
H5	1.8922	0.9639	2.4695	2.8021		2.2102
H6	1.8984	2.5138	1.0217	2.8960	2.2102

picture of hydroxymethylimine state 1 conformation 3

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	108.832	C1	N3	H6	112.156
O2	C1	N3	130.055	O2	C1	H4	109.539
N3	C1	H4	120.406

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	0.161
2	O	-0.371
3	N	-0.483
4	H	0.159
5	H	0.307
6	H	0.227

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

	x	y	z	Total
	-1.061	-1.783	0.000	2.075
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.218	-1.758	0.000
y	-1.758	-12.863	0.000
z	0.000	0.000	-18.328

Traceless
	x	y	z
x	-6.622	-1.758	0.000
y	-1.758	7.410	0.000
z	0.000	0.000	-0.788

Polar
3z²-r²	-1.576
x²-y²	-9.355
xy	-1.758
xz	0.000
yz	0.000

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

	x	y	z
x	4.121	-0.170	0.000
y	-0.170	3.599	0.000
z	0.000	0.000	1.906

<r²> (average value of r²) Å²

<r²>	40.579
(<r²>)^1/2	6.370