	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: B3LYP/aug-cc-pVTZ

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 B3LYP/aug-cc-pVTZ

	hartrees
Energy at 0K	-169.942500
Energy at 298.15K	-169.946511
HF Energy	-169.942500
Nuclear repulsion energy	70.877250

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 B3LYP/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3825	3701	78.73
2	A'	3526	3412	13.57
3	A'	3031	2933	52.59
4	A'	1747	1690	223.09
5	A'	1413	1367	13.71
6	A'	1321	1278	172.21
7	A'	1185	1147	39.37
8	A'	1047	1013	220.97
9	A'	618	598	1.41
10	A"	1035	1001	2.08
11	A"	825	798	66.01
12	A"	417	403	64.13

Unscaled Zero Point Vibrational Energy (zpe) 9995.1 cm^-1
Scaled (by 0.9675) Zero Point Vibrational Energy (zpe) 9670.3 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 B3LYP/aug-cc-pVTZ

A	B	C
2.65973	0.37019	0.32496

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

Geometric Data calculated at B3LYP/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.375
O2	-1.001	-0.537
N3	1.196	-0.008
H4	-0.342	1.414
H5	-1.853	-0.090
H6	1.831	0.783

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3546	1.2562	1.0941	1.9107	1.8757
O2	1.3546		2.2601	2.0602	0.9622	3.1247
N3	1.2562	2.2601		2.0952	3.0504	1.0145
H4	1.0941	2.0602	2.0952		2.1326	2.2625
H5	1.9107	0.9622	3.0504	2.1326		3.7860
H6	1.8757	3.1247	1.0145	2.2625	3.7860

picture of hydroxymethylimine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	109.959	C1	N3	H6	110.944
O2	C1	N3	119.874	O2	C1	H4	114.143
N3	C1	H4	125.984

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.004
2	O	-0.276
3	N	-0.433
4	H	0.423
5	H	0.163
6	H	0.119

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

	x	y	z	Total
	-2.058	3.089	0.000	3.712
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-14.455	1.222	0.000
y	1.222	-18.323	0.000
z	0.000	0.000	-19.194

Traceless
	x	y	z
x	4.303	1.222	0.000
y	1.222	-1.499	0.000
z	0.000	0.000	-2.804

Polar
3z²-r²	-5.609
x²-y²	3.868
xy	1.222
xz	0.000
yz	0.000

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

	x	y	z
x	5.731	-0.005	0.000
y	-0.005	3.963	0.000
z	0.000	0.000	3.034

<r²> (average value of r²) Å²

<r²>	41.535
(<r²>)^1/2	6.445

Conformer 2 (CS OH down)

Jump to S1C1 S1C3

Energy calculated at B3LYP/aug-cc-pVTZ

	hartrees
Energy at 0K	-169.950626
Energy at 298.15K	-169.954777
HF Energy	-169.950626
Nuclear repulsion energy	71.208463

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 B3LYP/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3721	3600	51.13
2	A'	3525	3410	11.08
3	A'	3105	3004	26.56
4	A'	1716	1661	292.16
5	A'	1394	1348	21.57
6	A'	1365	1320	3.37
7	A'	1186	1147	97.63
8	A'	1062	1028	189.97
9	A'	590	570	46.12
10	A"	1050	1016	0.66
11	A"	827	800	33.19
12	A"	622	602	164.11

Unscaled Zero Point Vibrational Energy (zpe) 10080.9 cm^-1
Scaled (by 0.9675) Zero Point Vibrational Energy (zpe) 9753.2 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 B3LYP/aug-cc-pVTZ

A	B	C
2.39216	0.38343	0.33046

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

Geometric Data calculated at B3LYP/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.416
O2	-1.111	-0.343
N3	1.157	-0.084
H4	-0.263	1.473
H5	-0.826	-1.270
H6	1.877	0.630

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3452	1.2604	1.0891	1.8775	1.8888
O2	1.3452		2.2820	2.0042	0.9695	3.1418
N3	1.2604	2.2820		2.1073	2.3102	1.0145
H4	1.0891	2.0042	2.1073		2.8001	2.2994
H5	1.8775	0.9695	2.3102	2.8001		3.3039
H6	1.8888	3.1418	1.0145	2.2994	3.3039

picture of hydroxymethylimine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	107.294	C1	N3	H6	111.808
O2	C1	N3	122.249	O2	C1	H4	110.391
N3	C1	H4	127.360

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.039
2	O	-0.295
3	N	-0.447
4	H	0.483
5	H	0.190
6	H	0.107

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

	x	y	z	Total
	-0.029	1.007	0.000	1.008
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-19.953	3.237	0.000
y	3.237	-14.552	0.000
z	0.000	0.000	-19.186

Traceless
	x	y	z
x	-3.084	3.237	0.000
y	3.237	5.018	0.000
z	0.000	0.000	-1.934

Polar
3z²-r²	-3.868
x²-y²	-5.401
xy	3.237
xz	0.000
yz	0.000

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

	x	y	z
x	5.301	0.065	0.000
y	0.065	4.225	0.000
z	0.000	0.000	3.019

<r²> (average value of r²) Å²

<r²>	40.894
(<r²>)^1/2	6.395

Conformer 3 (CS CH up)

Jump to S1C1 S1C2

Energy calculated at B3LYP/aug-cc-pVTZ

	hartrees
Energy at 0K	-169.944997
Energy at 298.15K	-169.949080
HF Energy	-169.944997
Nuclear repulsion energy	70.803819

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 B3LYP/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3758	3636	38.05
2	A'	3442	3330	8.90
3	A'	3155	3053	9.54
4	A'	1717	1661	287.06
5	A'	1407	1361	1.28
6	A'	1337	1294	34.99
7	A'	1118	1082	263.67
8	A'	1069	1034	53.13
9	A'	587	568	29.42
10	A"	1067	1032	61.46
11	A"	850	822	51.76
12	A"	515	499	69.18

Unscaled Zero Point Vibrational Energy (zpe) 10010.8 cm^-1
Scaled (by 0.9675) Zero Point Vibrational Energy (zpe) 9685.4 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 B3LYP/aug-cc-pVTZ

A	B	C
2.24973	0.37763	0.32336

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

Geometric Data calculated at B3LYP/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.440
O2	-1.098	-0.358
N3	1.220	0.130
H4	-0.307	1.482
H5	-0.832	-1.287
H6	1.385	-0.877

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3579	1.2591	1.0858	1.9174	1.9118
O2	1.3579		2.3694	2.0027	0.9665	2.5373
N3	1.2591	2.3694		2.0398	2.4939	1.0205
H4	1.0858	2.0027	2.0398		2.8181	2.9033
H5	1.9174	0.9665	2.4939	2.8181		2.2548
H6	1.9118	2.5373	1.0205	2.9033	2.2548

picture of hydroxymethylimine state 1 conformation 3

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	110.015	C1	N3	H6	113.582
O2	C1	N3	129.709	O2	C1	H4	109.577
N3	C1	H4	120.714

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.053
2	O	-0.291
3	N	-0.420
4	H	0.499
5	H	0.148
6	H	0.117

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

	x	y	z	Total
	-0.980	-1.739	0.000	1.996
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.266	-2.037	0.000
y	-2.037	-13.463	0.000
z	0.000	0.000	-19.135

Traceless
	x	y	z
x	-6.967	-2.037	0.000
y	-2.037	7.737	0.000
z	0.000	0.000	-0.770

Polar
3z²-r²	-1.540
x²-y²	-9.803
xy	-2.037
xz	0.000
yz	0.000

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

	x	y	z
x	5.204	0.009	-0.000
y	0.009	4.284	0.000
z	-0.000	0.000	3.004

<r²> (average value of r²) Å²

<r²>	41.339
(<r²>)^1/2	6.430