	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: wB97X-D/cc-pVDZ

19 10 17 12 22

States and conformations

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS H all up	¹A^'
1	2	no	CS OH down	¹A^'
1	3	no	CS CH up	¹A^'

Conformer 1 (CS H all up)

Jump to S1C2 S1C3

Energy calculated at wB97X-D/cc-pVDZ

	hartrees
Energy at 0K	-169.831442
Energy at 298.15K	-169.835611
HF Energy	-169.831442
Nuclear repulsion energy	71.225998

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 wB97X-D/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3830	3649	61.16
2	A'	3606	3435	11.25
3	A'	3160	3010	28.05
4	A'	1764	1680	324.88
5	A'	1417	1350	18.65
6	A'	1382	1317	3.87
7	A'	1210	1152	123.86
8	A'	1093	1041	173.06
9	A'	597	569	54.89
10	A"	1054	1004	0.42
11	A"	831	792	36.49
12	A"	635	605	213.44

Unscaled Zero Point Vibrational Energy (zpe) 10288.6 cm^-1
Scaled (by 0.9526) Zero Point Vibrational Energy (zpe) 9800.9 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 wB97X-D/cc-pVDZ

A	B	C
2.37395	0.38480	0.33112

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

Geometric Data calculated at wB97X-D/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.415
O2	-1.112	-0.332
N3	1.158	-0.095
H4	-0.254	1.478
H5	-0.843	-1.262
H6	1.888	0.611

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3396	1.2651	1.0931	1.8768	1.8979
O2	1.3396		2.2820	2.0034	0.9675	3.1444
N3	1.2651	2.2820		2.1137	2.3164	1.0156
H4	1.0931	2.0034	2.1137		2.8025	2.3105
H5	1.8768	0.9675	2.3164	2.8025		3.3115
H6	1.8979	3.1444	1.0156	2.3105	3.3115

picture of hydroxymethylimine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	107.783	C1	N3	H6	112.184
O2	C1	N3	122.332	O2	C1	H4	110.467
N3	C1	H4	127.201

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.152
2	O	-0.422
3	N	-0.524
4	H	0.150
5	H	0.370
6	H	0.273

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

	x	y	z	Total
	0.088	1.201	0.000	1.204
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-20.002	3.659	0.000
y	3.659	-14.188	0.000
z	0.000	0.000	-19.191

Traceless
	x	y	z
x	-3.312	3.659	0.000
y	3.659	5.409	0.000
z	0.000	0.000	-2.097

Polar
3z²-r²	-4.193
x²-y²	-5.814
xy	3.659
xz	0.000
yz	0.000

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

	x	y	z
x	4.910	-0.109	0.000
y	-0.109	3.649	0.000
z	0.000	0.000	2.411

<r²> (average value of r²) Å²

<r²>	40.768
(<r²>)^1/2	6.385

Conformer 2 (CS OH down)

Jump to S1C1 S1C3

Energy calculated at wB97X-D/cc-pVDZ

	hartrees
Energy at 0K	-169.831442
Energy at 298.15K	-169.835611
HF Energy	-169.831442
Nuclear repulsion energy	71.225667

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 wB97X-D/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3831	3650	61.26
2	A'	3606	3436	11.26
3	A'	3160	3010	28.01
4	A'	1764	1681	324.55
5	A'	1417	1350	18.57
6	A'	1382	1316	3.92
7	A'	1209	1152	124.02
8	A'	1092	1040	173.24
9	A'	597	569	54.93
10	A"	1054	1004	0.42
11	A"	831	791	36.62
12	A"	634	604	213.41

Unscaled Zero Point Vibrational Energy (zpe) 10287.9 cm^-1
Scaled (by 0.9526) Zero Point Vibrational Energy (zpe) 9800.2 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 wB97X-D/cc-pVDZ

A	B	C
2.37311	0.38484	0.33114

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

Geometric Data calculated at wB97X-D/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.421
O2	-1.110	-0.336
N3	1.154	-0.097
H4	-0.256	1.481
H5	-0.820	-1.261
H6	1.873	0.621

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3429	1.2651	1.0913	1.8706	1.8842
O2	1.3429		2.2765	2.0077	0.9693	3.1330
N3	1.2651	2.2765		2.1167	2.2918	1.0167
H4	1.0913	2.0077	2.1167		2.7996	2.2964
H5	1.8706	0.9693	2.2918	2.7996		3.2861
H6	1.8842	3.1330	1.0167	2.2964	3.2861

picture of hydroxymethylimine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	106.895	C1	N3	H6	110.870
O2	C1	N3	121.572	O2	C1	H4	110.713
N3	C1	H4	127.715

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.152
2	O	-0.422
3	N	-0.524
4	H	0.150
5	H	0.371
6	H	0.273

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

	x	y	z	Total
	0.090	1.201	0.000	1.204
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-20.000	3.657	0.000
y	3.657	-14.185	0.000
z	0.000	0.000	-19.191

Traceless
	x	y	z
x	-3.312	3.657	0.000
y	3.657	5.411	0.000
z	0.000	0.000	-2.099

Polar
3z²-r²	-4.197
x²-y²	-5.815
xy	3.657
xz	0.000
yz	0.000

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

	x	y	z
x	4.909	-0.108	0.000
y	-0.108	3.649	0.000
z	0.000	0.000	2.410

<r²> (average value of r²) Å²

<r²>	40.767
(<r²>)^1/2	6.385

Conformer 3 (CS CH up)

Jump to S1C1 S1C2

Energy calculated at wB97X-D/cc-pVDZ

	hartrees
Energy at 0K	-169.824788
Energy at 298.15K	-169.828880
HF Energy	-169.824788
Nuclear repulsion energy	70.788063

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 wB97X-D/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3876	3692	41.71
2	A'	3517	3351	7.47
3	A'	3221	3068	10.08
4	A'	1761	1678	330.21
5	A'	1410	1343	1.01
6	A'	1347	1283	36.45
7	A'	1133	1079	278.53
8	A'	1096	1044	38.33
9	A'	600	572	40.06
10	A"	1077	1026	73.29
11	A"	852	812	65.30
12	A"	511	487	86.11

Unscaled Zero Point Vibrational Energy (zpe) 10200.5 cm^-1
Scaled (by 0.9526) Zero Point Vibrational Energy (zpe) 9717.0 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 wB97X-D/cc-pVDZ

A	B	C
2.24056	0.37803	0.32345

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

Geometric Data calculated at wB97X-D/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.443
O2	-1.098	-0.352
N3	1.222	0.120
H4	-0.297	1.489
H5	-0.836	-1.281
H6	1.361	-0.894

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3556	1.2642	1.0873	1.9168	1.9080
O2	1.3556		2.3673	2.0078	0.9659	2.5179
N3	1.2642	2.3673		2.0454	2.4897	1.0229
H4	1.0873	2.0078	2.0454		2.8227	2.9032
H5	1.9168	0.9659	2.4897	2.8227		2.2310
H6	1.9080	2.5179	1.0229	2.9032	2.2310

picture of hydroxymethylimine state 1 conformation 3

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	110.184	C1	N3	H6	112.644
O2	C1	N3	129.248	O2	C1	H4	110.058
N3	C1	H4	120.694

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.135
2	O	-0.432
3	N	-0.445
4	H	0.164
5	H	0.343
6	H	0.234

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

	x	y	z	Total
	-1.049	-1.994	0.000	2.253
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.818	-2.184	0.000
y	-2.184	-12.943	0.000
z	0.000	0.000	-19.116

Traceless
	x	y	z
x	-7.789	-2.184	0.000
y	-2.184	8.524	0.000
z	0.000	0.000	-0.736

Polar
3z²-r²	-1.471
x²-y²	-10.875
xy	-2.184
xz	0.000
yz	0.000

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

	x	y	z
x	4.879	-0.063	0.000
y	-0.063	3.669	0.000
z	0.000	0.000	2.386

<r²> (average value of r²) Å²

<r²>	41.330
(<r²>)^1/2	6.429