	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/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 PBE1PBE/aug-cc-pVDZ

	hartrees
Energy at 0K	-169.706570
Energy at 298.15K	-169.710592
HF Energy	-169.706570
Nuclear repulsion energy	70.812001

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/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3885	3736	85.11
2	A'	3564	3427	13.19
3	A'	3066	2948	49.78
4	A'	1777	1708	228.83
5	A'	1411	1357	20.03
6	A'	1335	1284	167.91
7	A'	1194	1148	35.88
8	A'	1073	1032	200.61
9	A'	614	590	1.30
10	A"	1033	993	1.74
11	A"	832	800	68.18
12	A"	423	406	63.74

Unscaled Zero Point Vibrational Energy (zpe) 10103.0 cm^-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 9715.0 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 PBE1PBE/aug-cc-pVDZ

A	B	C
2.62726	0.37082	0.32496

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

Geometric Data calculated at PBE1PBE/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.375
O2	-1.004	-0.528
N3	1.198	-0.023
H4	-0.332	1.426
H5	-1.849	-0.068
H6	1.828	0.778

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3504	1.2625	1.1027	1.9010	1.8716
O2	1.3504		2.2597	2.0666	0.9620	3.1186
N3	1.2625	2.2597		2.1077	3.0474	1.0188
H4	1.1027	2.0666	2.1077		2.1287	2.2549
H5	1.9010	0.9620	3.0474	2.1287		3.7725
H6	1.8716	3.1186	1.0188	2.2549	3.7725

picture of hydroxymethylimine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	109.440	C1	N3	H6	109.790
O2	C1	N3	119.686	O2	C1	H4	114.418
N3	C1	H4	125.896

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.932
2	O	-0.456
3	N	-0.400
4	H	-0.271
5	H	0.170
6	H	0.025

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

	x	y	z	Total
	-2.102	3.123	0.000	3.765
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-14.356	1.206	0.000
y	1.206	-18.181	0.000
z	0.000	0.000	-19.151

Traceless
	x	y	z
x	4.310	1.206	0.000
y	1.206	-1.428	0.000
z	0.000	0.000	-2.882

Polar
3z²-r²	-5.764
x²-y²	3.825
xy	1.206
xz	0.000
yz	0.000

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

	x	y	z
x	5.614	-0.033	0.000
y	-0.033	3.874	0.000
z	0.000	0.000	2.925

<r²> (average value of r²) Å²

<r²>	41.471
(<r²>)^1/2	6.440

Conformer 2 (CS OH down)

Jump to S1C1 S1C3

Energy calculated at PBE1PBE/aug-cc-pVDZ

	hartrees
Energy at 0K	-169.715058
Energy at 298.15K	-169.719221
HF Energy	-169.715058
Nuclear repulsion energy	71.158952

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/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3774	3630	53.57
2	A'	3566	3429	11.36
3	A'	3140	3019	24.92
4	A'	1750	1683	298.62
5	A'	1391	1338	22.06
6	A'	1374	1322	0.12
7	A'	1199	1153	109.98
8	A'	1085	1043	162.37
9	A'	587	565	48.73
10	A"	1049	1009	0.95
11	A"	835	803	33.36
12	A"	632	608	166.17

Unscaled Zero Point Vibrational Energy (zpe) 10191.4 cm^-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 9800.0 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 PBE1PBE/aug-cc-pVDZ

A	B	C
2.36443	0.38444	0.33068

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

Geometric Data calculated at PBE1PBE/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.417
O2	-1.112	-0.333
N3	1.157	-0.099
H4	-0.253	1.485
H5	-0.821	-1.258
H6	1.874	0.624

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3414	1.2665	1.0976	1.8652	1.8853
O2	1.3414		2.2809	2.0108	0.9695	3.1357
N3	1.2665	2.2809		2.1203	2.2923	1.0183
H4	1.0976	2.0108	2.1203		2.8010	2.2946
H5	1.8652	0.9695	2.2923	2.8010		3.2870
H6	1.8853	3.1357	1.0183	2.2946	3.2870

picture of hydroxymethylimine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	106.518	C1	N3	H6	110.742
O2	C1	N3	121.975	O2	C1	H4	110.665
N3	C1	H4	127.360

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.803
2	O	-0.379
3	N	-0.362
4	H	-0.190
5	H	0.111
6	H	0.017

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

	x	y	z	Total
	-0.064	1.026	0.000	1.028
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-19.826	3.278	0.000
y	3.278	-14.452	0.000
z	0.000	0.000	-19.151

Traceless
	x	y	z
x	-3.025	3.278	0.000
y	3.278	5.036	0.000
z	0.000	0.000	-2.012

Polar
3z²-r²	-4.023
x²-y²	-5.374
xy	3.278
xz	0.000
yz	0.000

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

	x	y	z
x	5.200	0.030	0.000
y	0.030	4.130	0.000
z	0.000	0.000	2.925

<r²> (average value of r²) Å²

<r²>	40.810
(<r²>)^1/2	6.388

Conformer 3 (CS CH up)

Jump to S1C1 S1C2

Energy calculated at PBE1PBE/aug-cc-pVDZ

	hartrees
Energy at 0K	-169.709257
Energy at 298.15K	-169.713359
HF Energy	-169.709257
Nuclear repulsion energy	70.769307

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/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3814	3668	39.58
2	A'	3480	3346	9.49
3	A'	3192	3070	9.12
4	A'	1753	1686	295.90
5	A'	1394	1340	1.60
6	A'	1351	1299	29.90
7	A'	1132	1089	273.99
8	A'	1092	1050	22.17
9	A'	587	564	31.94
10	A"	1074	1033	64.31
11	A"	854	821	50.69
12	A"	530	510	68.93

Unscaled Zero Point Vibrational Energy (zpe) 10126.0 cm^-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 9737.1 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/aug-cc-pVDZ

A	B	C
2.23837	0.37814	0.32349

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

Geometric Data calculated at PBE1PBE/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.439
O2	-1.100	-0.348
N3	1.224	0.118
H4	-0.297	1.492
H5	-0.830	-1.276
H6	1.363	-0.897

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3530	1.2650	1.0939	1.9056	1.9085
O2	1.3530		2.3700	2.0078	0.9664	2.5232
N3	1.2650	2.3700		2.0496	2.4820	1.0246
H4	1.0939	2.0078	2.0496		2.8189	2.9092
H5	1.9056	0.9664	2.4820	2.8189		2.2251
H6	1.9085	2.5232	1.0246	2.9092	2.2251

picture of hydroxymethylimine state 1 conformation 3

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	109.358	C1	N3	H6	112.518
O2	C1	N3	129.694	O2	C1	H4	109.824
N3	C1	H4	120.482

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.771
2	O	-0.347
3	N	-0.255
4	H	-0.220
5	H	0.111
6	H	-0.060

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

	x	y	z	Total
	-1.058	-1.740	0.000	2.036
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.224	-1.958	0.000
y	-1.958	-13.257	0.000
z	0.000	0.000	-19.117

Traceless
	x	y	z
x	-7.036	-1.958	0.000
y	-1.958	7.913	0.000
z	0.000	0.000	-0.877

Polar
3z²-r²	-1.754
x²-y²	-9.966
xy	-1.958
xz	0.000
yz	0.000

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

	x	y	z
x	5.089	-0.023	0.000
y	-0.023	4.187	0.000
z	0.000	0.000	2.920

<r²> (average value of r²) Å²

<r²>	41.256
(<r²>)^1/2	6.423