CCCBDB calculation results Page

using model chemistry: B3LYP/TZVP

States and conformations

State	Conformation	minimum conformation	conformer description	state description
1	2	yes	C1	¹A

State

Conformation

minimum conformation

conformer description

state description

yes

¹A

Conformer 1 (Cs)

Jump to S1C2

Vibrational Frequencies calculated at B3LYP/TZVP

Rotational Constants (cm^-1) from geometry optimized at B3LYP/TZVP
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3LYP/TZVP

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3LYP/TZVP

	hartrees
Energy at 0K	-208.037798
Energy at 298.15K	-208.041156
HF Energy	-208.037798
Nuclear repulsion energy	102.184795

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 B3LYP/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A	3801	3670	43.42	67.30	0.24	0.39
2	A	3104	2996	3.23	84.15	0.36	0.53
3	A	3019	2915	23.29	122.30	0.14	0.24
4	A	2362	2280	0.28	70.68	0.20	0.33
5	A	1486	1435	4.85	10.72	0.66	0.79
6	A	1416	1367	37.88	6.41	0.74	0.85
7	A	1371	1323	2.69	5.67	0.75	0.86
8	A	1221	1179	19.68	3.41	0.56	0.72
9	A	1060	1023	97.20	7.00	0.32	0.49
10	A	989	955	28.97	0.39	0.66	0.79
11	A	896	865	17.63	1.58	0.10	0.19
12	A	583	563	2.05	2.42	0.22	0.36
13	A	386	372	59.06	1.40	0.71	0.83
14	A	306	296	103.15	3.93	0.74	0.85
15	A	217	210	9.95	4.66	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 11108.1 cm^-1
Scaled (by 0.9654) Zero Point Vibrational Energy (zpe) 10723.7 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 B3LYP/TZVP

A	B	C
1.13163	0.16081	0.14599

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

Geometric Data calculated at B3LYP/TZVP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.563	0.589	0.038
C2	0.828	0.110	-0.006
O3	-1.515	-0.447	-0.110
H4	-0.699	1.150	0.970
H5	-0.722	1.280	-0.790
H6	-1.414	-1.075	0.615
N7	1.910	-0.282	-0.015

Atom - Atom Distances (Å)

	C1	C2	O3	H4	H5	H6	N7
C1		1.4718	1.4149	1.0961	1.0902	1.9561	2.6225
C2	1.4718		2.4102	2.0892	2.0936	2.6105	1.1509
O3	1.4149	2.4102		2.0943	2.0185	0.9646	3.4298
H4	1.0961	2.0892	2.0943		1.7654	2.3646	3.1345
H5	1.0902	2.0936	2.0185	1.7654		2.8284	3.1567
H6	1.9561	2.6105	0.9646	2.3646	2.8284		3.4742
N7	2.6225	1.1509	3.4298	3.1345	3.1567	3.4742

picture of cyanomethanol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N7	178.403	C1	O3	H6	109.117
C2	C1	O3	113.200	C2	C1	H4	107.999
C2	C1	H5	108.691	O3	C1	H4	112.418
O3	C1	H5	106.643	H4	C1	H5	107.696

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.123
2	C	-0.001
3	O	-0.360
4	H	0.154
5	H	0.165
6	H	0.278
7	N	-0.114

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

	x	y	z	Total
	-2.362	1.216	1.387	2.997
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.630	1.251	-2.044
y	1.251	-20.862	-1.823
z	-2.044	-1.823	-22.110

Traceless
	x	y	z
x	-11.144	1.251	-2.044
y	1.251	6.508	-1.823
z	-2.044	-1.823	4.636

Polar
3z²-r²	9.272
x²-y²	-11.768
xy	1.251
xz	-2.044
yz	-1.823

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

	x	y	z
x	5.962	-0.485	-0.038
y	-0.485	3.999	-0.087
z	-0.038	-0.087	3.456

<r²> (average value of r²) Å²

<r²>	79.130
(<r²>)^1/2	8.895

	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 HOCH2CN (cyanomethanol)

using model chemistry: B3LYP/TZVP

States and conformations

Conformer 1 (Cs)

Conformer 2 (C1)

All results from a given calculation for HOCH₂CN (cyanomethanol)