	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: mPW1PW91/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 mPW1PW91/cc-pVTZ

	hartrees
Energy at 0K	-169.887640
Energy at 298.15K	-169.891661
HF Energy	-169.887640
Nuclear repulsion energy	71.154999

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 mPW1PW91/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3899	3740	79.97
2	A'	3571	3425	9.47
3	A'	3048	2923	61.02
4	A'	1787	1714	206.33
5	A'	1427	1369	17.02
6	A'	1340	1285	171.75
7	A'	1200	1151	35.14
8	A'	1071	1028	213.69
9	A'	623	598	1.37
10	A"	1050	1007	3.39
11	A"	835	801	61.79
12	A"	413	396	64.79

Unscaled Zero Point Vibrational Energy (zpe) 10131.7 cm^-1
Scaled (by 0.9592) Zero Point Vibrational Energy (zpe) 9718.3 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 mPW1PW91/cc-pVTZ

A	B	C
2.67595	0.37334	0.32763

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

Geometric Data calculated at mPW1PW91/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.371
O2	-0.999	-0.532
N3	1.193	-0.013
H4	-0.339	1.412
H5	-1.841	-0.076
H6	1.817	0.785

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3462	1.2534	1.0951	1.8946	1.8635
O2	1.3462		2.2521	2.0530	0.9580	3.1081
N3	1.2534	2.2521		2.0927	3.0348	1.0129
H4	1.0951	2.0530	2.0927		2.1146	2.2455
H5	1.8946	0.9580	3.0348	2.1146		3.7580
H6	1.8635	3.1081	1.0129	2.2455	3.7580

picture of hydroxymethylimine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	109.463	C1	N3	H6	110.169
O2	C1	N3	120.026	O2	C1	H4	114.090
N3	C1	H4	125.884

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.107
2	O	-0.197
3	N	-0.253
4	H	0.020
5	H	0.192
6	H	0.131

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

	x	y	z	Total
	-2.087	3.064	0.000	3.707
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-13.912	1.215	0.000
y	1.215	-17.730	0.000
z	0.000	0.000	-18.663

Traceless
	x	y	z
x	4.284	1.215	0.000
y	1.215	-1.443	0.000
z	0.000	0.000	-2.842

Polar
3z²-r²	-5.684
x²-y²	3.818
xy	1.215
xz	0.000
yz	0.000

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

	x	y	z
x	5.077	-0.004	0.000
y	-0.004	3.318	0.000
z	0.000	0.000	2.231

<r²> (average value of r²) Å²

<r²>	40.925
(<r²>)^1/2	6.397

Conformer 2 (CS OH down)

Jump to S1C1 S1C3

Energy calculated at mPW1PW91/cc-pVTZ

	hartrees
Energy at 0K	-169.896517
Energy at 298.15K	-169.900688
HF Energy	-169.896517
Nuclear repulsion energy	71.507664

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 mPW1PW91/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3788	3634	51.53
2	A'	3571	3426	8.50
3	A'	3123	2996	31.80
4	A'	1758	1686	273.21
5	A'	1407	1350	26.11
6	A'	1382	1326	1.03
7	A'	1198	1149	111.22
8	A'	1083	1039	170.41
9	A'	592	568	50.45
10	A"	1064	1020	0.24
11	A"	839	804	29.06
12	A"	635	610	171.35

Unscaled Zero Point Vibrational Energy (zpe) 10220.4 cm^-1
Scaled (by 0.9592) Zero Point Vibrational Energy (zpe) 9803.4 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 mPW1PW91/cc-pVTZ

A	B	C
2.40157	0.38742	0.33360

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

Geometric Data calculated at mPW1PW91/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.414
O2	-1.107	-0.336
N3	1.152	-0.091
H4	-0.259	1.473
H5	-0.814	-1.257
H6	1.866	0.627

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3372	1.2574	1.0899	1.8587	1.8778
O2	1.3372		2.2716	1.9982	0.9656	3.1246
N3	1.2574	2.2716		2.1056	2.2856	1.0126
H4	1.0899	1.9982	2.1056		2.7856	2.2864
H5	1.8587	0.9656	2.2856	2.7856		3.2759
H6	1.8778	3.1246	1.0126	2.2864	3.2759

picture of hydroxymethylimine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	106.520	C1	N3	H6	111.166
O2	C1	N3	122.180	O2	C1	H4	110.416
N3	C1	H4	127.404

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.128
2	O	-0.241
3	N	-0.300
4	H	0.066
5	H	0.211
6	H	0.135

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

	x	y	z	Total
	-0.031	0.966	0.000	0.967
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-19.303	3.201	0.000
y	3.201	-14.078	0.000
z	0.000	0.000	-18.675

Traceless
	x	y	z
x	-2.927	3.201	0.000
y	3.201	4.911	0.000
z	0.000	0.000	-1.984

Polar
3z²-r²	-3.968
x²-y²	-5.225
xy	3.201
xz	0.000
yz	0.000

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

	x	y	z
x	4.640	0.069	0.000
y	0.069	3.641	0.000
z	0.000	0.000	2.235

<r²> (average value of r²) Å²

<r²>	40.263
(<r²>)^1/2	6.345

Conformer 3 (CS CH up)

Jump to S1C1 S1C2

Energy calculated at mPW1PW91/cc-pVTZ

	hartrees
Energy at 0K	-169.891049
Energy at 298.15K	-169.895158
HF Energy	-169.891049
Nuclear repulsion energy	71.126645

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 mPW1PW91/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3825	3669	36.21
2	A'	3483	3341	6.65
3	A'	3175	3045	11.91
4	A'	1758	1686	276.28
5	A'	1412	1355	1.65
6	A'	1360	1305	31.85
7	A'	1130	1084	281.00
8	A'	1098	1053	25.48
9	A'	595	571	33.31
10	A"	1081	1037	62.94
11	A"	861	826	56.28
12	A"	528	506	69.92

Unscaled Zero Point Vibrational Energy (zpe) 10152.5 cm^-1
Scaled (by 0.9592) Zero Point Vibrational Energy (zpe) 9738.2 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 mPW1PW91/cc-pVTZ

A	B	C
2.26357	0.38179	0.32669

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

Geometric Data calculated at mPW1PW91/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.438
O2	-1.094	-0.350
N3	1.216	0.122
H4	-0.299	1.482
H5	-0.822	-1.274
H6	1.362	-0.886

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3483	1.2564	1.0863	1.8985	1.8994
O2	1.3483		2.3582	1.9972	0.9626	2.5142
N3	1.2564	2.3582		2.0358	2.4705	1.0190
H4	1.0863	1.9972	2.0358		2.8047	2.8927
H5	1.8985	0.9626	2.4705	2.8047		2.2184
H6	1.8994	2.5142	1.0190	2.8927	2.2184

picture of hydroxymethylimine state 1 conformation 3

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	109.336	C1	N3	H6	112.766
O2	C1	N3	129.714	O2	C1	H4	109.771
N3	C1	H4	120.515

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.126
2	O	-0.243
3	N	-0.306
4	H	0.117
5	H	0.192
6	H	0.114

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

	x	y	z	Total
	-1.019	-1.788	0.000	2.058
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.658	-1.882	0.000
y	-1.882	-13.025	0.000
z	0.000	0.000	-18.639

Traceless
	x	y	z
x	-6.826	-1.882	0.000
y	-1.882	7.623	0.000
z	0.000	0.000	-0.797

Polar
3z²-r²	-1.594
x²-y²	-9.633
xy	-1.882
xz	0.000
yz	0.000

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

	x	y	z
x	4.460	-0.116	0.000
y	-0.116	3.778	0.000
z	0.000	0.000	2.258

<r²> (average value of r²) Å²

<r²>	40.701
(<r²>)^1/2	6.380