	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: mPW1PW91/6-31G(2df,p)

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 mPW1PW91/6-31G(2df,p)

	hartrees
Energy at 0K	-169.832542
Energy at 298.15K	-169.836562
HF Energy	-169.832542
Nuclear repulsion energy	71.103216

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 mPW1PW91/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3910	3733	75.09
2	A'	3580	3418	6.99
3	A'	3052	2914	60.08
4	A'	1803	1722	195.47
5	A'	1434	1369	17.69
6	A'	1348	1287	168.97
7	A'	1210	1155	34.05
8	A'	1080	1031	202.48
9	A'	623	594	1.45
10	A"	1054	1007	5.14
11	A"	841	803	57.40
12	A"	414	396	62.72

Unscaled Zero Point Vibrational Energy (zpe) 10174.6 cm^-1
Scaled (by 0.9547) Zero Point Vibrational Energy (zpe) 9713.7 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 mPW1PW91/6-31G(2df,p)

A	B	C
2.66104	0.37331	0.32738

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

Geometric Data calculated at mPW1PW91/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.371
O2	-1.001	-0.527
N3	1.195	-0.021
H4	-0.338	1.416
H5	-1.839	-0.064
H6	1.820	0.779

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3446	1.2572	1.0980	1.8901	1.8647
O2	1.3446		2.2528	2.0530	0.9582	3.1078
N3	1.2572	2.2528		2.1004	3.0343	1.0147
H4	1.0980	2.0530	2.1004		2.1083	2.2495
H5	1.8901	0.9582	3.0343	2.1083		3.7548
H6	1.8647	3.1078	1.0147	2.2495	3.7548

picture of hydroxymethylimine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	109.178	C1	N3	H6	109.870
O2	C1	N3	119.928	O2	C1	H4	114.004
N3	C1	H4	126.068

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	0.121
2	O	-0.365
3	N	-0.444
4	H	0.113
5	H	0.323
6	H	0.253

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

	x	y	z	Total
	-2.088	2.976	0.000	3.635
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-13.656	1.132	0.000
y	1.132	-17.385	0.000
z	0.000	0.000	-18.329

Traceless
	x	y	z
x	4.202	1.132	0.000
y	1.132	-1.393	0.000
z	0.000	0.000	-2.809

Polar
3z²-r²	-5.617
x²-y²	3.730
xy	1.132
xz	0.000
yz	0.000

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

	x	y	z
x	4.817	0.052	0.000
y	0.052	2.986	0.000
z	0.000	0.000	1.887

<r²> (average value of r²) Å²

<r²>	40.752
(<r²>)^1/2	6.384

Conformer 2 (CS OH down)

Jump to S1C1 S1C3

Energy calculated at mPW1PW91/6-31G(2df,p)

	hartrees
Energy at 0K	-169.841560
Energy at 298.15K	-169.845731
HF Energy	-169.841560
Nuclear repulsion energy	71.438173

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 mPW1PW91/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3799	3627	48.45
2	A'	3580	3418	6.56
3	A'	3130	2988	33.86
4	A'	1773	1692	253.80
5	A'	1411	1347	30.96
6	A'	1394	1331	0.49
7	A'	1204	1149	112.75
8	A'	1091	1042	154.21
9	A'	592	565	49.31
10	A"	1067	1019	0.01
11	A"	843	805	24.61
12	A"	643	614	169.81

Unscaled Zero Point Vibrational Energy (zpe) 10262.6 cm^-1
Scaled (by 0.9547) Zero Point Vibrational Energy (zpe) 9797.7 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 mPW1PW91/6-31G(2df,p)

A	B	C
2.39555	0.38677	0.33301

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

Geometric Data calculated at mPW1PW91/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.414
O2	-1.108	-0.333
N3	1.154	-0.095
H4	-0.262	1.475
H5	-0.812	-1.252
H6	1.867	0.626

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3364	1.2609	1.0927	1.8536	1.8788
O2	1.3364		2.2744	1.9959	0.9661	3.1259
N3	1.2609	2.2744		2.1140	2.2809	1.0145
H4	1.0927	1.9959	2.1140		2.7820	2.2916
H5	1.8536	0.9661	2.2809	2.7820		3.2718
H6	1.8788	3.1259	1.0145	2.2916	3.2718

picture of hydroxymethylimine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	106.105	C1	N3	H6	110.848
O2	C1	N3	122.216	O2	C1	H4	110.092
N3	C1	H4	127.692

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	0.153
2	O	-0.371
3	N	-0.501
4	H	0.141
5	H	0.323
6	H	0.256

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

	x	y	z	Total
	-0.077	0.891	0.000	0.895
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-18.903	3.091	0.000
y	3.091	-13.826	0.000
z	0.000	0.000	-18.312

Traceless
	x	y	z
x	-2.834	3.091	0.000
y	3.091	4.782	0.000
z	0.000	0.000	-1.948

Polar
3z²-r²	-3.896
x²-y²	-5.077
xy	3.091
xz	0.000
yz	0.000

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

	x	y	z
x	4.352	0.126	0.000
y	0.126	3.350	0.000
z	0.000	0.000	1.884

<r²> (average value of r²) Å²

<r²>	40.095
(<r²>)^1/2	6.332

Conformer 3 (CS CH up)

Jump to S1C1 S1C2

Energy calculated at mPW1PW91/6-31G(2df,p)

	hartrees
Energy at 0K	-169.836345
Energy at 298.15K	-169.840459
HF Energy	-169.836345
Nuclear repulsion energy	71.061244

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 mPW1PW91/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3837	3663	31.66
2	A'	3494	3336	3.67
3	A'	3189	3045	13.81
4	A'	1771	1691	256.80
5	A'	1417	1353	1.25
6	A'	1371	1309	25.58
7	A'	1135	1084	253.14
8	A'	1104	1054	38.34
9	A'	595	568	34.01
10	A"	1090	1040	53.63
11	A"	862	823	54.87
12	A"	541	517	71.48

Unscaled Zero Point Vibrational Energy (zpe) 10203.2 cm^-1
Scaled (by 0.9547) Zero Point Vibrational Energy (zpe) 9741.0 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 mPW1PW91/6-31G(2df,p)

A	B	C
2.27150	0.38042	0.32585

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

Geometric Data calculated at mPW1PW91/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.435
O2	-1.097	-0.346
N3	1.220	0.120
H4	-0.299	1.482
H5	-0.823	-1.269
H6	1.357	-0.892

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3468	1.2601	1.0886	1.8928	1.8979
O2	1.3468		2.3633	1.9950	0.9629	2.5139
N3	1.2601	2.3633		2.0401	2.4704	1.0206
H4	1.0886	1.9950	2.0401		2.8009	2.8941
H5	1.8928	0.9629	2.4704	2.8009		2.2125
H6	1.8979	2.5139	1.0206	2.8941	2.2125

picture of hydroxymethylimine state 1 conformation 3

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	108.935	C1	N3	H6	112.217
O2	C1	N3	130.035	O2	C1	H4	109.546
N3	C1	H4	120.419

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	0.168
2	O	-0.379
3	N	-0.490
4	H	0.162
5	H	0.309
6	H	0.230

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

	x	y	z	Total
	-1.060	-1.784	0.000	2.075
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.195	-1.773	0.000
y	-1.773	-12.806	0.000
z	0.000	0.000	-18.294

Traceless
	x	y	z
x	-6.645	-1.773	0.000
y	-1.773	7.438	0.000
z	0.000	0.000	-0.794

Polar
3z²-r²	-1.587
x²-y²	-9.389
xy	-1.773
xz	0.000
yz	0.000

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

	x	y	z
x	4.112	-0.170	0.000
y	-0.170	3.567	0.000
z	0.000	0.000	1.907

<r²> (average value of r²) Å²

<r²>	40.547
(<r²>)^1/2	6.368