	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/6-311G*

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/6-311G*

	hartrees
Energy at 0K	-169.708875
Energy at 298.15K	-169.712843
HF Energy	-169.708875
Nuclear repulsion energy	70.348708

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/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3688	3650	28.86
2	A'	3432	3396	1.27
3	A'	2919	2889	96.45
4	A'	1721	1703	171.16
5	A'	1394	1380	12.18
6	A'	1308	1294	155.59
7	A'	1172	1160	60.50
8	A'	1033	1022	218.15
9	A'	605	599	1.45
10	A"	994	984	5.19
11	A"	806	798	75.67
12	A"	411	406	69.01

Unscaled Zero Point Vibrational Energy (zpe) 9741.2 cm^-1
Scaled (by 0.9896) Zero Point Vibrational Energy (zpe) 9639.9 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/6-311G*

A	B	C
2.58080	0.36663	0.32102

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

Geometric Data calculated at PBEPBE/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.379
O2	-1.007	-0.539
N3	1.205	-0.016
H4	-0.354	1.430
H5	-1.858	-0.069
H6	1.834	0.793

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3628	1.2679	1.1092	1.9107	1.8800
O2	1.3628		2.2728	2.0749	0.9722	3.1378
N3	1.2679	2.2728		2.1265	3.0627	1.0252
H4	1.1092	2.0749	2.1265		2.1227	2.2787
H5	1.9107	0.9722	3.0627	2.1227		3.7906
H6	1.8800	3.1378	1.0252	2.2787	3.7906

picture of hydroxymethylimine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	108.667	C1	N3	H6	109.688
O2	C1	N3	119.476	O2	C1	H4	113.743
N3	C1	H4	126.781

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-311G* Charges (e)

Number	Element	Mulliken
1	C	0.063
2	O	-0.421
3	N	-0.460
4	H	0.155
5	H	0.386
6	H	0.277

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

	x	y	z	Total
	-2.078	3.171	0.000	3.791
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-13.665	1.293	0.000
y	1.293	-18.005	0.000
z	0.000	0.000	-18.875

Traceless
	x	y	z
x	4.776	1.293	0.000
y	1.293	-1.735	0.000
z	0.000	0.000	-3.040

Polar
3z²-r²	-6.080
x²-y²	4.341
xy	1.293
xz	0.000
yz	0.000

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

	x	y	z
x	5.131	-0.002	0.000
y	-0.002	3.119	0.000
z	0.000	0.000	1.758

<r²> (average value of r²) Å²

<r²>	41.604
(<r²>)^1/2	6.450

Conformer 2 (CS OH down)

Jump to S1C1 S1C3

Energy calculated at PBEPBE/6-311G*

	hartrees
Energy at 0K	-169.719666
Energy at 298.15K	-169.723797
HF Energy	-169.719666
Nuclear repulsion energy	70.736584

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/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3563	3526	13.78
2	A'	3431	3395	0.78
3	A'	3020	2989	49.18
4	A'	1689	1672	239.95
5	A'	1362	1348	23.36
6	A'	1352	1337	4.45
7	A'	1174	1162	98.85
8	A'	1046	1036	170.72
9	A'	571	565	51.75
10	A"	1006	995	1.55
11	A"	808	800	23.12
12	A"	662	655	201.40

Unscaled Zero Point Vibrational Energy (zpe) 9842.0 cm^-1
Scaled (by 0.9896) Zero Point Vibrational Energy (zpe) 9739.7 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/6-311G*

A	B	C
2.33473	0.38032	0.32705

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

Geometric Data calculated at PBEPBE/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.421
O2	-1.118	-0.338
N3	1.163	-0.096
H4	-0.280	1.487
H5	-0.808	-1.269
H6	1.888	0.629

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3507	1.2726	1.1023	1.8727	1.8992
O2	1.3507		2.2934	2.0078	0.9812	3.1571
N3	1.2726	2.2934		2.1419	2.2932	1.0251
H4	1.1023	2.0078	2.1419		2.8057	2.3314
H5	1.8727	0.9812	2.2932	2.8057		3.2964
H6	1.8992	3.1571	1.0251	2.3314	3.2964

picture of hydroxymethylimine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	105.753	C1	N3	H6	111.041
O2	C1	N3	121.876	O2	C1	H4	109.454
N3	C1	H4	128.670

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-311G* Charges (e)

Number	Element	Mulliken
1	C	0.092
2	O	-0.438
3	N	-0.513
4	H	0.194
5	H	0.380
6	H	0.285

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

	x	y	z	Total
	0.137	0.908	0.000	0.918
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-19.438	3.386	0.000
y	3.386	-14.139	0.000
z	0.000	0.000	-18.867

Traceless
	x	y	z
x	-2.934	3.386	0.000
y	3.386	5.013	0.000
z	0.000	0.000	-2.079

Polar
3z²-r²	-4.158
x²-y²	-5.298
xy	3.386
xz	0.000
yz	0.000

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

	x	y	z
x	4.563	0.138	0.000
y	0.138	3.583	0.000
z	0.000	0.000	1.743

<r²> (average value of r²) Å²

<r²>	40.929
(<r²>)^1/2	6.398

Conformer 3 (CS CH up)

Jump to S1C1 S1C2

Energy calculated at PBEPBE/6-311G*

	hartrees
Energy at 0K	-169.714181
Energy at 298.15K	-169.718247
HF Energy	-169.714181
Nuclear repulsion energy	70.183908

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/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3603	3565	7.21
2	A'	3330	3296	14.11
3	A'	3093	3061	15.94
4	A'	1685	1667	248.43
5	A'	1381	1366	0.26
6	A'	1318	1304	25.16
7	A'	1094	1083	260.37
8	A'	1050	1039	46.70
9	A'	571	565	33.99
10	A"	1035	1024	85.69
11	A"	816	807	44.60
12	A"	555	549	78.12

Unscaled Zero Point Vibrational Energy (zpe) 9764.8 cm^-1
Scaled (by 0.9896) Zero Point Vibrational Energy (zpe) 9663.2 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/6-311G*

A	B	C
2.25496	0.36875	0.31693

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

Geometric Data calculated at PBEPBE/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.435
O2	-1.112	-0.358
N3	1.236	0.135
H4	-0.315	1.486
H5	-0.836	-1.296
H6	1.397	-0.885

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3655	1.2713	1.0971	1.9219	1.9218
O2	1.3655		2.3987	2.0086	0.9780	2.5637
N3	1.2713	2.3987		2.0559	2.5177	1.0330
H4	1.0971	2.0086	2.0559		2.8301	2.9240
H5	1.9219	0.9780	2.5177	2.8301		2.2702
H6	1.9218	2.5637	1.0330	2.9240	2.2702

picture of hydroxymethylimine state 1 conformation 3

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	109.073	C1	N3	H6	112.614
O2	C1	N3	130.898	O2	C1	H4	108.817
N3	C1	H4	120.285

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-311G* Charges (e)

Number	Element	Mulliken
1	C	0.069
2	O	-0.438
3	N	-0.474
4	H	0.226
5	H	0.366
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
	-0.908	-2.028	0.000	2.221
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.962	-1.902	0.000
y	-1.902	-13.082	0.000
z	0.000	0.000	-18.864

Traceless
	x	y	z
x	-6.989	-1.902	0.000
y	-1.902	7.831	0.000
z	0.000	0.000	-0.842

Polar
3z²-r²	-1.685
x²-y²	-9.880
xy	-1.902
xz	0.000
yz	0.000

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

	x	y	z
x	4.382	-0.075	0.000
y	-0.075	3.740	0.000
z	0.000	0.000	1.766

<r²> (average value of r²) Å²

<r²>	41.715
(<r²>)^1/2	6.459