	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: PBE1PBE/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 PBE1PBE/STO-3G

	hartrees
Energy at 0K	-167.416071
Energy at 298.15K	-167.419892
HF Energy	-167.416071
Nuclear repulsion energy	68.563120

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 PBE1PBE/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3841	3388	9.95
2	A'	3568	3147	9.59
3	A'	3320	2928	4.51
4	A'	1846	1629	74.48
5	A'	1529	1349	30.21
6	A'	1417	1250	43.78
7	A'	1314	1159	53.25
8	A'	1148	1013	118.25
9	A'	572	504	1.33
10	A"	1064	938	3.89
11	A"	806	711	36.41
12	A"	398	351	31.27

Unscaled Zero Point Vibrational Energy (zpe) 10411.2 cm^-1
Scaled (by 0.8821) Zero Point Vibrational Energy (zpe) 9183.8 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 PBE1PBE/STO-3G

A	B	C
2.33367	0.35447	0.30773

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

Geometric Data calculated at PBE1PBE/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.399
O2	-1.031	-0.550
N3	1.231	-0.045
H4	-0.331	1.462
H5	-1.874	0.021
H6	1.838	0.833

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.4014	1.3084	1.1130	1.9116	1.8888
O2	1.4014		2.3176	2.1300	1.0179	3.1853
N3	1.3084	2.3176		2.1700	3.1052	1.0676
H4	1.1130	2.1300	2.1700		2.1108	2.2586
H5	1.9116	1.0179	3.1052	2.1108		3.7999
H6	1.8888	3.1853	1.0676	2.2586	3.7999

picture of hydroxymethylimine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	103.254	C1	N3	H6	104.850
O2	C1	N3	117.537	O2	C1	H4	115.323
N3	C1	H4	127.140

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/STO-3G Charges (e)

Number	Element	Mulliken
1	C	0.083
2	O	-0.206
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
	-1.912	2.884	0.000	3.460
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-13.932	0.957	0.000
y	0.957	-16.121	0.000
z	0.000	0.000	-16.597

Traceless
	x	y	z
x	2.427	0.957	0.000
y	0.957	-0.857	0.000
z	0.000	0.000	-1.570

Polar
3z²-r²	-3.141
x²-y²	2.189
xy	0.957
xz	0.000
yz	0.000

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

	x	y	z
x	3.605	0.196	0.000
y	0.196	1.508	0.000
z	0.000	0.000	0.421

<r²> (average value of r²) Å²

<r²>	42.041
(<r²>)^1/2	6.484

Conformer 2 (CS OH down)

Jump to S1C1 S1C3

Energy calculated at PBE1PBE/STO-3G

	hartrees
Energy at 0K	-167.427390
Energy at 298.15K	-167.431397
HF Energy	-167.427390
Nuclear repulsion energy	69.102469

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 PBE1PBE/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3792	3345	11.45
2	A'	3578	3156	5.73
3	A'	3400	2999	0.21
4	A'	1818	1604	111.06
5	A'	1552	1369	15.38
6	A'	1440	1270	18.85
7	A'	1257	1109	16.61
8	A'	1160	1023	92.65
9	A'	532	470	33.02
10	A"	1078	951	0.80
11	A"	821	724	50.52
12	A"	687	606	93.48

Unscaled Zero Point Vibrational Energy (zpe) 10558.2 cm^-1
Scaled (by 0.8821) Zero Point Vibrational Energy (zpe) 9313.4 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 PBE1PBE/STO-3G

A	B	C
2.13542	0.36960	0.31507

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

Geometric Data calculated at PBE1PBE/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.446
O2	-1.143	-0.344
N3	1.180	-0.120
H4	-0.267	1.522
H5	-0.736	-1.281
H6	1.892	0.673

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3896	1.3086	1.1084	1.8777	1.9050
O2	1.3896		2.3335	2.0614	1.0215	3.2004
N3	1.3086	2.3335		2.1886	2.2402	1.0656
H4	1.1084	2.0614	2.1886		2.8421	2.3197
H5	1.8777	1.0215	2.2402	2.8421		3.2745
H6	1.9050	3.2004	1.0656	2.3197	3.2745

picture of hydroxymethylimine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	101.193	C1	N3	H6	106.264
O2	C1	N3	119.691	O2	C1	H4	110.713
N3	C1	H4	129.595

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/STO-3G Charges (e)

Number	Element	Mulliken
1	C	0.087
2	O	-0.215
3	N	-0.338
4	H	0.088
5	H	0.222
6	H	0.157

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

	x	y	z	Total
	-0.064	0.861	0.000	0.863
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-18.124	2.691	0.000
y	2.691	-13.363	0.000
z	0.000	0.000	-16.590

Traceless
	x	y	z
x	-3.147	2.691	0.000
y	2.691	3.994	0.000
z	0.000	0.000	-0.847

Polar
3z²-r²	-1.694
x²-y²	-4.761
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	2.887	0.292	0.000
y	0.292	2.015	0.000
z	0.000	0.000	0.422

<r²> (average value of r²) Å²

<r²>	41.048
(<r²>)^1/2	6.407

Conformer 3 (CS CH up)

Jump to S1C1 S1C2

Energy calculated at PBE1PBE/STO-3G

	hartrees
Energy at 0K	-167.423688
Energy at 298.15K	-167.427651
HF Energy	-167.423688
Nuclear repulsion energy	68.633005

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 PBE1PBE/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3786	3340	19.76
2	A'	3491	3079	30.23
3	A'	3465	3056	3.74
4	A'	1803	1590	85.68
5	A'	1533	1352	10.78
6	A'	1488	1312	9.36
7	A'	1260	1112	68.40
8	A'	1146	1011	58.42
9	A'	557	491	31.92
10	A"	1144	1009	44.94
11	A"	810	714	7.49
12	A"	572	504	70.70

Unscaled Zero Point Vibrational Energy (zpe) 10526.3 cm^-1
Scaled (by 0.8821) Zero Point Vibrational Energy (zpe) 9285.3 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 PBE1PBE/STO-3G

A	B	C
2.12788	0.35583	0.30485

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

Geometric Data calculated at PBE1PBE/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.452
O2	-1.140	-0.357
N3	1.267	0.126
H4	-0.291	1.518
H5	-0.757	-1.305
H6	1.298	-0.948

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3983	1.3087	1.1049	1.9128	1.9088
O2	1.3983		2.4557	2.0586	1.0220	2.5085
N3	1.3087	2.4557		2.0895	2.4788	1.0742
H4	1.1049	2.0586	2.0895		2.8608	2.9332
H5	1.9128	1.0220	2.4788	2.8608		2.0853
H6	1.9088	2.5085	1.0742	2.9332	2.0853

picture of hydroxymethylimine state 1 conformation 3

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	103.329	C1	N3	H6	106.042
O2	C1	N3	130.209	O2	C1	H4	110.097
N3	C1	H4	119.695

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/STO-3G Charges (e)

Number	Element	Mulliken
1	C	0.081
2	O	-0.209
3	N	-0.308
4	H	0.102
5	H	0.202
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
	-1.077	-1.732	0.000	2.040
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.308	-1.595	0.000
y	-1.595	-12.725	0.000
z	0.000	0.000	-16.620

Traceless
	x	y	z
x	-6.636	-1.595	0.000
y	-1.595	6.240	0.000
z	0.000	0.000	0.396

Polar
3z²-r²	0.793
x²-y²	-8.584
xy	-1.595
xz	0.000
yz	0.000

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

	x	y	z
x	2.514	-0.162	0.000
y	-0.162	2.296	0.000
z	0.000	0.000	0.464

<r²> (average value of r²) Å²

<r²>	41.797
(<r²>)^1/2	6.465