	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/STO-3G

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/STO-3G

	hartrees
Energy at 0K	-167.557460
Energy at 298.15K	-167.561275
HF Energy	-167.557460
Nuclear repulsion energy	68.514868

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/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3833	3369	10.15
2	A'	3560	3129	9.86
3	A'	3315	2914	4.58
4	A'	1841	1618	73.28
5	A'	1528	1343	29.84
6	A'	1415	1244	43.53
7	A'	1312	1153	55.49
8	A'	1144	1005	117.29
9	A'	571	502	1.31
10	A"	1062	933	3.93
11	A"	804	706	36.09
12	A"	396	348	31.37

Unscaled Zero Point Vibrational Energy (zpe) 10389.6 cm^-1
Scaled (by 0.8789) Zero Point Vibrational Energy (zpe) 9131.4 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/STO-3G

A	B	C
2.33177	0.35386	0.30723

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

Geometric Data calculated at mPW1PW91/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.400
O2	-1.032	-0.551
N3	1.232	-0.044
H4	-0.332	1.462
H5	-1.875	0.019
H6	1.839	0.835

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.4029	1.3090	1.1130	1.9133	1.8899
O2	1.4029		2.3196	2.1314	1.0182	3.1878
N3	1.3090	2.3196		2.1705	3.1074	1.0680
H4	1.1130	2.1314	2.1705		2.1128	2.2595
H5	1.9133	1.0182	3.1074	2.1128		3.8027
H6	1.8899	3.1878	1.0680	2.2595	3.8027

picture of hydroxymethylimine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	103.269	C1	N3	H6	104.874
O2	C1	N3	117.550	O2	C1	H4	115.327
N3	C1	H4	127.123

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/STO-3G Charges (e)

Number	Element	Mulliken
1	C	0.087
2	O	-0.208
3	N	-0.309
4	H	0.069
5	H	0.208
6	H	0.154

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

	x	y	z	Total
	-1.904	2.887	0.000	3.458
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-13.945	0.955	0.000
y	0.955	-16.124	0.000
z	0.000	0.000	-16.597

Traceless
	x	y	z
x	2.416	0.955	0.000
y	0.955	-0.854	0.000
z	0.000	0.000	-1.562

Polar
3z²-r²	-3.124
x²-y²	2.180
xy	0.955
xz	0.000
yz	0.000

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

	x	y	z
x	3.621	0.199	0.000
y	0.199	1.513	0.000
z	0.000	0.000	0.423

<r²> (average value of r²) Å²

<r²>	42.095
(<r²>)^1/2	6.488

Conformer 2 (CS OH down)

Jump to S1C1 S1C3

Energy calculated at mPW1PW91/STO-3G

	hartrees
Energy at 0K	-167.568638
Energy at 298.15K	-167.572641
HF Energy	-167.568638
Nuclear repulsion energy	69.049810

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/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3787	3329	11.58
2	A'	3571	3138	5.92
3	A'	3396	2984	0.22
4	A'	1813	1593	110.59
5	A'	1550	1362	15.64
6	A'	1438	1264	19.24
7	A'	1257	1105	16.45
8	A'	1156	1016	92.83
9	A'	532	468	32.81
10	A"	1076	946	0.73
11	A"	820	720	50.37
12	A"	681	599	93.50

Unscaled Zero Point Vibrational Energy (zpe) 10538.1 cm^-1
Scaled (by 0.8789) Zero Point Vibrational Energy (zpe) 9262.0 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/STO-3G

A	B	C
2.13513	0.36879	0.31447

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

Geometric Data calculated at mPW1PW91/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.446
O2	-1.144	-0.345
N3	1.181	-0.119
H4	-0.268	1.522
H5	-0.738	-1.283
H6	1.892	0.675

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3912	1.3093	1.1085	1.8801	1.9058
O2	1.3912		2.3360	2.0626	1.0217	3.2029
N3	1.3093	2.3360		2.1889	2.2445	1.0659
H4	1.1085	2.0626	2.1889		2.8440	2.3199
H5	1.8801	1.0217	2.2445	2.8440		3.2790
H6	1.9058	3.2029	1.0659	2.3199	3.2790

picture of hydroxymethylimine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	101.272	C1	N3	H6	106.266
O2	C1	N3	119.747	O2	C1	H4	110.697
N3	C1	H4	129.556

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/STO-3G Charges (e)

Number	Element	Mulliken
1	C	0.090
2	O	-0.218
3	N	-0.338
4	H	0.087
5	H	0.222
6	H	0.156

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

	x	y	z	Total
	-0.059	0.864	0.000	0.866
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-18.145	2.691	0.000
y	2.691	-13.356	0.000
z	0.000	0.000	-16.590

Traceless
	x	y	z
x	-3.172	2.691	0.000
y	2.691	4.011	0.000
z	0.000	0.000	-0.839

Polar
3z²-r²	-1.678
x²-y²	-4.789
xy	2.691
xz	0.000
yz	0.000

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

	x	y	z
x	2.899	0.296	0.000
y	0.296	2.024	0.000
z	0.000	0.000	0.424

<r²> (average value of r²) Å²

<r²>	41.108
(<r²>)^1/2	6.412

Conformer 3 (CS CH up)

Jump to S1C1 S1C2

Energy calculated at mPW1PW91/STO-3G

	hartrees
Energy at 0K	-167.564937
Energy at 298.15K	-167.568893
HF Energy	-167.564937
Nuclear repulsion energy	68.579870

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/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3781	3323	20.10
2	A'	3485	3063	30.45
3	A'	3460	3041	3.76
4	A'	1796	1579	85.22
5	A'	1530	1344	11.07
6	A'	1487	1307	9.16
7	A'	1259	1107	68.87
8	A'	1141	1002	58.52
9	A'	555	488	31.76
10	A"	1143	1004	44.71
11	A"	806	709	7.65
12	A"	566	498	70.63

Unscaled Zero Point Vibrational Energy (zpe) 10504.2 cm^-1
Scaled (by 0.8789) Zero Point Vibrational Energy (zpe) 9232.2 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/STO-3G

A	B	C
2.12681	0.35508	0.30428

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

Geometric Data calculated at mPW1PW91/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.452
O2	-1.141	-0.359
N3	1.268	0.127
H4	-0.292	1.518
H5	-0.758	-1.306
H6	1.301	-0.947

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.4000	1.3093	1.1050	1.9151	1.9104
O2	1.4000		2.4581	2.0599	1.0222	2.5122
N3	1.3093	2.4581		2.0900	2.4824	1.0743
H4	1.1050	2.0599	2.0900		2.8626	2.9345
H5	1.9151	1.0222	2.4824	2.8626		2.0906
H6	1.9104	2.5122	1.0743	2.9345	2.0906

picture of hydroxymethylimine state 1 conformation 3

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	103.386	C1	N3	H6	106.119
O2	C1	N3	130.239	O2	C1	H4	110.079
N3	C1	H4	119.682

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/STO-3G Charges (e)

Number	Element	Mulliken
1	C	0.085
2	O	-0.212
3	N	-0.309
4	H	0.102
5	H	0.201
6	H	0.132

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

	x	y	z	Total
	-1.066	-1.729	0.000	2.031
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.314	-1.605	0.000
y	-1.605	-12.728	0.000
z	0.000	0.000	-16.620

Traceless
	x	y	z
x	-6.640	-1.605	0.000
y	-1.605	6.239	0.000
z	0.000	0.000	0.402

Polar
3z²-r²	0.803
x²-y²	-8.586
xy	-1.605
xz	0.000
yz	0.000

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

	x	y	z
x	2.524	-0.165	0.000
y	-0.165	2.306	0.000
z	0.000	0.000	0.466

<r²> (average value of r²) Å²

<r²>	41.858
(<r²>)^1/2	6.470