	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/aug-cc-pVDZ

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/aug-cc-pVDZ

	hartrees
Energy at 0K	-169.706310
Energy at 298.15K	-169.710283
HF Energy	-169.706310
Nuclear repulsion energy	70.106736

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/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3710	3688	58.60
2	A'	3434	3413	9.24
3	A'	2959	2941	61.09
4	A'	1693	1683	202.85
5	A'	1349	1341	13.99
6	A'	1282	1274	147.26
7	A'	1148	1141	36.51
8	A'	1023	1016	206.21
9	A'	590	587	1.60
10	A"	975	969	1.35
11	A"	797	793	70.43
12	A"	430	427	54.85

Unscaled Zero Point Vibrational Energy (zpe) 9695.2 cm^-1
Scaled (by 0.9939) Zero Point Vibrational Energy (zpe) 9636.1 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 PBEPBE/aug-cc-pVDZ

A	B	C
2.54532	0.36486	0.31912

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

Geometric Data calculated at PBEPBE/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.383
O2	-1.012	-0.536
N3	1.208	-0.025
H4	-0.343	1.440
H5	-1.863	-0.061
H6	1.845	0.783

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3667	1.2750	1.1115	1.9147	1.8875
O2	1.3667		2.2781	2.0861	0.9742	3.1463
N3	1.2750	2.2781		2.1333	3.0709	1.0285
H4	1.1115	2.0861	2.1333		2.1361	2.2839
H5	1.9147	0.9742	3.0709	2.1361		3.8020
H6	1.8875	3.1463	1.0285	2.2839	3.8020

picture of hydroxymethylimine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	108.600	C1	N3	H6	109.594
O2	C1	N3	119.131	O2	C1	H4	114.268
N3	C1	H4	126.601

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.897
2	O	-0.386
3	N	-0.342
4	H	-0.328
5	H	0.162
6	H	-0.003

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

	x	y	z	Total
	-2.027	2.998	0.000	3.619
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-14.579	1.239	0.000
y	1.239	-18.458	0.000
z	0.000	0.000	-19.339

Traceless
	x	y	z
x	4.320	1.239	0.000
y	1.239	-1.499	0.000
z	0.000	0.000	-2.820

Polar
3z²-r²	-5.641
x²-y²	3.879
xy	1.239
xz	0.000
yz	0.000

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

	x	y	z
x	6.060	-0.037	0.000
y	-0.037	4.194	0.000
z	0.000	0.000	3.082

<r²> (average value of r²) Å²

<r²>	42.173
(<r²>)^1/2	6.494

Conformer 2 (CS OH down)

Jump to S1C1 S1C3

Energy calculated at PBEPBE/aug-cc-pVDZ

	hartrees
Energy at 0K	-169.714392
Energy at 298.15K	-169.718499
HF Energy	-169.714392
Nuclear repulsion energy	70.456496

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/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3586	3565	32.69
2	A'	3433	3412	6.46
3	A'	3038	3019	29.65
4	A'	1667	1656	265.85
5	A'	1331	1323	14.66
6	A'	1327	1319	3.12
7	A'	1150	1143	89.06
8	A'	1038	1032	163.31
9	A'	564	560	44.72
10	A"	992	986	2.33
11	A"	800	796	32.39
12	A"	627	623	151.00

Unscaled Zero Point Vibrational Energy (zpe) 9777.0 cm^-1
Scaled (by 0.9939) Zero Point Vibrational Energy (zpe) 9717.3 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 PBEPBE/aug-cc-pVDZ

A	B	C
2.31068	0.37745	0.32445

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

Geometric Data calculated at PBEPBE/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.423
O2	-1.123	-0.337
N3	1.167	-0.100
H4	-0.264	1.497
H5	-0.815	-1.270
H6	1.891	0.631

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3560	1.2791	1.1061	1.8791	1.9022
O2	1.3560		2.3026	2.0251	0.9826	3.1654
N3	1.2791	2.3026		2.1447	2.3021	1.0282
H4	1.1061	2.0251	2.1447		2.8215	2.3227
H5	1.8791	0.9826	2.3021	2.8215		3.3069
H6	1.9022	3.1654	1.0282	2.3227	3.3069

picture of hydroxymethylimine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	105.824	C1	N3	H6	110.589
O2	C1	N3	121.786	O2	C1	H4	110.264
N3	C1	H4	127.950

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.768
2	O	-0.312
3	N	-0.301
4	H	-0.244
5	H	0.102
6	H	-0.012

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

	x	y	z	Total
	-0.056	0.972	0.000	0.974
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-19.970	3.239	0.000
y	3.239	-14.794	0.000
z	0.000	0.000	-19.340

Traceless
	x	y	z
x	-2.903	3.239	0.000
y	3.239	4.861	0.000
z	0.000	0.000	-1.958

Polar
3z²-r²	-3.915
x²-y²	-5.176
xy	3.239
xz	0.000
yz	0.000

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

	x	y	z
x	5.582	0.077	0.000
y	0.077	4.477	0.000
z	0.000	0.000	3.083

<r²> (average value of r²) Å²

<r²>	41.507
(<r²>)^1/2	6.443

Conformer 3 (CS CH up)

Jump to S1C1 S1C2

Energy calculated at PBEPBE/aug-cc-pVDZ

	hartrees
Energy at 0K	-169.709106
Energy at 298.15K	-169.713151
HF Energy	-169.709106
Nuclear repulsion energy	69.983103

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/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3631	3609	24.13
2	A'	3344	3324	10.53
3	A'	3097	3078	9.00
4	A'	1668	1658	263.06
5	A'	1347	1339	0.82
6	A'	1294	1286	28.73
7	A'	1081	1075	239.74
8	A'	1038	1031	44.18
9	A'	559	555	28.40
10	A"	1024	1017	68.82
11	A"	812	807	37.52
12	A"	535	531	61.59

Unscaled Zero Point Vibrational Energy (zpe) 9715.2 cm^-1
Scaled (by 0.9939) Zero Point Vibrational Energy (zpe) 9656.0 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/aug-cc-pVDZ

A	B	C
2.21378	0.36827	0.31574

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

Geometric Data calculated at PBEPBE/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.441
O2	-1.114	-0.356
N3	1.238	0.127
H4	-0.308	1.499
H5	-0.829	-1.292
H6	1.385	-0.897

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3700	1.2774	1.1021	1.9215	1.9258
O2	1.3700		2.4018	2.0227	0.9792	2.5573
N3	1.2774	2.4018		2.0669	2.5079	1.0349
H4	1.1021	2.0227	2.0669		2.8399	2.9339
H5	1.9215	0.9792	2.5079	2.8399		2.2489
H6	1.9258	2.5573	1.0349	2.9339	2.2489

picture of hydroxymethylimine state 1 conformation 3

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	108.613	C1	N3	H6	112.361
O2	C1	N3	130.225	O2	C1	H4	109.344
N3	C1	H4	120.432

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.729
2	O	-0.281
3	N	-0.179
4	H	-0.284
5	H	0.102
6	H	-0.088

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

	x	y	z	Total
	-1.003	-1.713	0.000	1.984
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.283	-1.951	0.000
y	-1.951	-13.624	0.000
z	0.000	0.000	-19.312

Traceless
	x	y	z
x	-6.815	-1.951	0.000
y	-1.951	7.673	0.000
z	0.000	0.000	-0.859

Polar
3z²-r²	-1.717
x²-y²	-9.658
xy	-1.951
xz	0.000
yz	0.000

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

	x	y	z
x	5.479	0.062	0.000
y	0.062	4.518	0.000
z	0.000	0.000	3.079

<r²> (average value of r²) Å²

<r²>	42.089
(<r²>)^1/2	6.488