	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/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 PBE1PBE/6-311G*

	hartrees
Energy at 0K	-169.708104
Energy at 298.15K	-169.712119
HF Energy	-169.708104
Nuclear repulsion energy	71.060608

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/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3876	3715	51.19
2	A'	3569	3421	2.92
3	A'	3039	2913	81.05
4	A'	1802	1727	202.43
5	A'	1456	1396	15.89
6	A'	1360	1303	181.41
7	A'	1217	1166	58.21
8	A'	1083	1038	214.83
9	A'	628	602	1.13
10	A"	1054	1010	6.86
11	A"	842	807	72.76
12	A"	404	387	82.31

Unscaled Zero Point Vibrational Energy (zpe) 10164.0 cm^-1
Scaled (by 0.9585) Zero Point Vibrational Energy (zpe) 9742.2 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 PBE1PBE/6-311G*

A	B	C
2.66707	0.37249	0.32684

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

Geometric Data calculated at PBE1PBE/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.371
O2	-0.999	-0.532
N3	1.195	-0.014
H4	-0.343	1.416
H5	-1.844	-0.078
H6	1.817	0.788

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3467	1.2556	1.0997	1.8982	1.8644
O2	1.3467		2.2547	2.0552	0.9592	3.1103
N3	1.2556	2.2547		2.1001	3.0402	1.0149
H4	1.0997	2.0552	2.1001		2.1179	2.2495
H5	1.8982	0.9592	3.0402	2.1179		3.7625
H6	1.8644	3.1103	1.0149	2.2495	3.7625

picture of hydroxymethylimine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	109.672	C1	N3	H6	109.943
O2	C1	N3	120.053	O2	C1	H4	113.919
N3	C1	H4	126.028

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-311G* Charges (e)

Number	Element	Mulliken
1	C	0.102
2	O	-0.464
3	N	-0.500
4	H	0.169
5	H	0.404
6	H	0.289

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

	x	y	z	Total
	-2.157	3.350	0.000	3.984
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-13.592	1.276	0.000
y	1.276	-17.863	0.000
z	0.000	0.000	-18.757

Traceless
	x	y	z
x	4.718	1.276	0.000
y	1.276	-1.689	0.000
z	0.000	0.000	-3.029

Polar
3z²-r²	-6.058
x²-y²	4.271
xy	1.276
xz	0.000
yz	0.000

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

	x	y	z
x	4.824	-0.020	0.000
y	-0.020	2.918	0.000
z	0.000	0.000	1.717

<r²> (average value of r²) Å²

<r²>	40.984
(<r²>)^1/2	6.402

Conformer 2 (CS OH down)

Jump to S1C1 S1C3

Energy calculated at PBE1PBE/6-311G*

	hartrees
Energy at 0K	-169.719286
Energy at 298.15K	-169.723472
HF Energy	-169.719286
Nuclear repulsion energy	71.445270

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/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3765	3609	32.21
2	A'	3572	3423	2.83
3	A'	3131	3001	42.14
4	A'	1772	1699	282.15
5	A'	1423	1364	27.17
6	A'	1396	1338	1.40
7	A'	1223	1172	124.40
8	A'	1093	1047	172.32
9	A'	594	569	56.55
10	A"	1064	1019	0.16
11	A"	844	809	27.11
12	A"	668	640	221.21

Unscaled Zero Point Vibrational Energy (zpe) 10271.4 cm^-1
Scaled (by 0.9585) Zero Point Vibrational Energy (zpe) 9845.1 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 PBE1PBE/6-311G*

A	B	C
2.38925	0.38733	0.33329

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

Geometric Data calculated at PBE1PBE/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.415
O2	-1.107	-0.334
N3	1.152	-0.095
H4	-0.267	1.475
H5	-0.817	-1.256
H6	1.872	0.621

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3362	1.2601	1.0933	1.8606	1.8828
O2	1.3362		2.2716	1.9946	0.9670	3.1274
N3	1.2601	2.2716		2.1163	2.2867	1.0145
H4	1.0933	1.9946	2.1163		2.7868	2.3026
H5	1.8606	0.9670	2.2867	2.7868		3.2793
H6	1.8828	3.1274	1.0145	2.3026	3.2793

picture of hydroxymethylimine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	106.669	C1	N3	H6	111.277
O2	C1	N3	122.049	O2	C1	H4	109.967
N3	C1	H4	127.984

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-311G* Charges (e)

Number	Element	Mulliken
1	C	0.134
2	O	-0.485
3	N	-0.557
4	H	0.208
5	H	0.403
6	H	0.298

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

	x	y	z	Total
	0.131	0.993	0.000	1.002
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-19.477	3.471	0.000
y	3.471	-13.894	0.000
z	0.000	0.000	-18.749

Traceless
	x	y	z
x	-3.155	3.471	0.000
y	3.471	5.219	0.000
z	0.000	0.000	-2.064

Polar
3z²-r²	-4.128
x²-y²	-5.583
xy	3.471
xz	0.000
yz	0.000

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

	x	y	z
x	4.323	0.063	0.000
y	0.063	3.321	0.000
z	0.000	0.000	1.702

<r²> (average value of r²) Å²

<r²>	40.314
(<r²>)^1/2	6.349

Conformer 3 (CS CH up)

Jump to S1C1 S1C2

Energy calculated at PBE1PBE/6-311G*

	hartrees
Energy at 0K	-169.713167
Energy at 298.15K	-169.717287
HF Energy	-169.713167
Nuclear repulsion energy	70.980044

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/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3799	3641	18.53
2	A'	3476	3331	9.17
3	A'	3195	3063	16.04
4	A'	1769	1696	291.28
5	A'	1426	1367	0.64
6	A'	1370	1313	26.09
7	A'	1145	1098	295.75
8	A'	1103	1057	29.36
9	A'	598	573	38.68
10	A"	1086	1041	80.16
11	A"	861	825	61.61
12	A"	549	526	89.21

Unscaled Zero Point Vibrational Energy (zpe) 10188.3 cm^-1
Scaled (by 0.9585) Zero Point Vibrational Energy (zpe) 9765.5 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 PBE1PBE/6-311G*

A	B	C
2.27608	0.37889	0.32482

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

Geometric Data calculated at PBE1PBE/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.434
O2	-1.097	-0.350
N3	1.221	0.125
H4	-0.304	1.480
H5	-0.839	-1.279
H6	1.375	-0.884

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3487	1.2591	1.0887	1.9077	1.9052
O2	1.3487		2.3660	1.9945	0.9642	2.5292
N3	1.2591	2.3660		2.0389	2.4928	1.0217
H4	1.0887	1.9945	2.0389		2.8103	2.8995
H5	1.9077	0.9642	2.4928	2.8103		2.2488
H6	1.9052	2.5292	1.0217	2.8995	2.2488

picture of hydroxymethylimine state 1 conformation 3

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	110.029	C1	N3	H6	112.892
O2	C1	N3	130.237	O2	C1	H4	109.374
N3	C1	H4	120.388

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-311G* Charges (e)

Number	Element	Mulliken
1	C	0.120
2	O	-0.486
3	N	-0.523
4	H	0.238
5	H	0.388
6	H	0.264

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

	x	y	z	Total
	-0.966	-2.053	0.000	2.269
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.122	-1.933	0.000
y	-1.933	-12.799	0.000
z	0.000	0.000	-18.734

Traceless
	x	y	z
x	-7.355	-1.933	0.000
y	-1.933	8.129	0.000
z	0.000	0.000	-0.774

Polar
3z²-r²	-1.548
x²-y²	-10.323
xy	-1.933
xz	0.000
yz	0.000

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

	x	y	z
x	4.145	-0.147	0.000
y	-0.147	3.482	0.000
z	0.000	0.000	1.725

<r²> (average value of r²) Å²

<r²>	40.954
(<r²>)^1/2	6.400