	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: B1B95/6-311G**

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 B1B95/6-311G**

	hartrees
Energy at 0K	-169.844003
Energy at 298.15K	-169.848009
HF Energy	-169.844003
Nuclear repulsion energy	71.159830

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 B1B95/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3915	3759	79.62
2	A'	3573	3430	7.26
3	A'	3043	2921	70.38
4	A'	1799	1727	206.33
5	A'	1440	1383	14.42
6	A'	1344	1290	172.46
7	A'	1199	1151	43.60
8	A'	1075	1033	215.26
9	A'	624	599	0.91
10	A"	1056	1014	4.38
11	A"	838	804	62.56
12	A"	396	380	71.46

Unscaled Zero Point Vibrational Energy (zpe) 10149.7 cm^-1
Scaled (by 0.9601) Zero Point Vibrational Energy (zpe) 9744.7 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 B1B95/6-311G**

A	B	C
2.66652	0.37377	0.32782

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

Geometric Data calculated at B1B95/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.371
O2	-0.998	-0.533
N3	1.193	-0.014
H4	-0.342	1.413
H5	-1.838	-0.073
H6	1.812	0.789

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3465	1.2536	1.0959	1.8908	1.8594
O2	1.3465		2.2514	2.0529	0.9572	3.1050
N3	1.2536	2.2514		2.0954	3.0313	1.0136
H4	1.0959	2.0529	2.0954		2.1085	2.2422
H5	1.8908	0.9572	3.0313	2.1085		3.7501
H6	1.8594	3.1050	1.0136	2.2422	3.7501

picture of hydroxymethylimine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	109.157	C1	N3	H6	109.732
O2	C1	N3	119.929	O2	C1	H4	113.997
N3	C1	H4	126.074

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-311G** Charges (e)

Number	Element	Mulliken
1	C	0.142
2	O	-0.288
3	N	-0.359
4	H	0.078
5	H	0.251
6	H	0.177

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

	x	y	z	Total
	-2.058	3.195	0.000	3.800
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-13.799	1.200	0.000
y	1.200	-17.687	0.000
z	0.000	0.000	-18.521

Traceless
	x	y	z
x	4.305	1.200	0.000
y	1.200	-1.527	0.000
z	0.000	0.000	-2.777

Polar
3z²-r²	-5.555
x²-y²	3.888
xy	1.200
xz	0.000
yz	0.000

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

	x	y	z
x	4.852	-0.010	0.000
y	-0.010	2.962	0.000
z	0.000	0.000	1.794

<r²> (average value of r²) Å²

<r²>	40.838
(<r²>)^1/2	6.390

Conformer 2 (CS OH down)

Jump to S1C1 S1C3

Energy calculated at B1B95/6-311G**

	hartrees
Energy at 0K	-169.854240
Energy at 298.15K	-169.858416
HF Energy	-169.854240
Nuclear repulsion energy	71.526466

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 B1B95/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3800	3649	50.03
2	A'	3575	3432	6.94
3	A'	3127	3003	37.32
4	A'	1771	1700	272.02
5	A'	1414	1358	23.91
6	A'	1385	1330	1.99
7	A'	1206	1158	121.31
8	A'	1084	1041	169.95
9	A'	590	567	53.71
10	A"	1066	1024	0.23
11	A"	840	807	27.17
12	A"	647	621	190.89

Unscaled Zero Point Vibrational Energy (zpe) 10253.4 cm^-1
Scaled (by 0.9601) Zero Point Vibrational Energy (zpe) 9844.3 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 B1B95/6-311G**

A	B	C
2.39363	0.38820	0.33403

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

Geometric Data calculated at B1B95/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.415
O2	-1.106	-0.336
N3	1.151	-0.093
H4	-0.264	1.473
H5	-0.807	-1.254
H6	1.865	0.627

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3371	1.2578	1.0902	1.8538	1.8764
O2	1.3371		2.2697	1.9951	0.9653	3.1226
N3	1.2578	2.2697		2.1103	2.2759	1.0134
H4	1.0902	1.9951	2.1103		2.7801	2.2911
H5	1.8538	0.9653	2.2759	2.7801		3.2667
H6	1.8764	3.1226	1.0134	2.2911	3.2667

picture of hydroxymethylimine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	106.132	C1	N3	H6	110.969
O2	C1	N3	121.990	O2	C1	H4	110.151
N3	C1	H4	127.859

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-311G** Charges (e)

Number	Element	Mulliken
1	C	0.171
2	O	-0.309
3	N	-0.412
4	H	0.110
5	H	0.255
6	H	0.186

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

	x	y	z	Total
	0.096	0.999	0.000	1.004
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-19.344	3.244	0.000
y	3.244	-13.945	0.000
z	0.000	0.000	-18.525

Traceless
	x	y	z
x	-3.109	3.244	0.000
y	3.244	4.990	0.000
z	0.000	0.000	-1.880

Polar
3z²-r²	-3.761
x²-y²	-5.400
xy	3.244
xz	0.000
yz	0.000

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

	x	y	z
x	4.359	0.074	0.000
y	0.074	3.365	0.000
z	0.000	0.000	1.782

<r²> (average value of r²) Å²

<r²>	40.170
(<r²>)^1/2	6.338

Conformer 3 (CS CH up)

Jump to S1C1 S1C2

Energy calculated at B1B95/6-311G**

	hartrees
Energy at 0K	-169.848639
Energy at 298.15K	-169.852750
HF Energy	-169.848639
Nuclear repulsion energy	71.119383

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 B1B95/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3837	3684	33.08
2	A'	3483	3344	5.77
3	A'	3185	3058	14.32
4	A'	1770	1699	278.96
5	A'	1420	1363	0.87
6	A'	1355	1301	31.16
7	A'	1136	1090	273.80
8	A'	1101	1057	27.36
9	A'	590	567	38.65
10	A"	1087	1043	69.24
11	A"	860	826	56.83
12	A"	536	514	79.35

Unscaled Zero Point Vibrational Energy (zpe) 10179.7 cm^-1
Scaled (by 0.9601) Zero Point Vibrational Energy (zpe) 9773.5 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 B1B95/6-311G**

A	B	C
2.26915	0.38136	0.32649

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

Geometric Data calculated at B1B95/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.437
O2	-1.094	-0.351
N3	1.217	0.124
H4	-0.302	1.480
H5	-0.822	-1.273
H6	1.357	-0.887

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3483	1.2570	1.0860	1.8973	1.8953
O2	1.3483		2.3601	1.9950	0.9622	2.5090
N3	1.2570	2.3601		2.0362	2.4719	1.0202
H4	1.0860	1.9950	2.0362		2.8021	2.8898
H5	1.8973	0.9622	2.4719	2.8021		2.2123
H6	1.8953	2.5090	1.0202	2.8898	2.2123

picture of hydroxymethylimine state 1 conformation 3

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	109.266	C1	N3	H6	112.251
O2	C1	N3	129.857	O2	C1	H4	109.615
N3	C1	H4	120.528

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-311G** Charges (e)

Number	Element	Mulliken
1	C	0.152
2	O	-0.307
3	N	-0.377
4	H	0.140
5	H	0.238
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
	-0.963	-1.876	0.000	2.109
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.819	-1.893	0.000
y	-1.893	-12.894	0.000
z	0.000	0.000	-18.507

Traceless
	x	y	z
x	-7.119	-1.893	0.000
y	-1.893	7.769	0.000
z	0.000	0.000	-0.650

Polar
3z²-r²	-1.300
x²-y²	-9.925
xy	-1.893
xz	0.000
yz	0.000

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

	x	y	z
x	4.149	-0.162	0.000
y	-0.162	3.519	0.000
z	0.000	0.000	1.808

<r²> (average value of r²) Å²

<r²>	40.686
(<r²>)^1/2	6.379