CCCBDB calculation results Page

using model chemistry: PBE1PBE/6-31G**

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 PBE1PBE/6-31G**

Rotational Constants (cm^-1) from geometry optimized at PBE1PBE/6-31G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at PBE1PBE/6-31G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at PBE1PBE/6-31G**

	hartrees
Energy at 0K	-207.713027
Energy at 298.15K	-207.716423
HF Energy	-207.713027
Nuclear repulsion energy	102.251284

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/6-31G**

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	3812	3634	38.70	65.27	0.29	0.45
2	A	3144	2997	4.25	82.14	0.42	0.59
3	A	3049	2906	25.60	109.67	0.16	0.28
4	A	2396	2284	0.34	52.91	0.27	0.43
5	A	1509	1439	3.50	15.60	0.66	0.79
6	A	1435	1368	49.60	8.40	0.74	0.85
7	A	1395	1330	1.36	7.34	0.73	0.85
8	A	1240	1182	17.08	4.93	0.62	0.77
9	A	1128	1075	104.57	5.40	0.31	0.47
10	A	998	951	22.72	0.63	0.44	0.62
11	A	916	873	16.30	2.05	0.17	0.28
12	A	592	564	2.38	1.72	0.33	0.49
13	A	405	386	68.56	1.26	0.72	0.84
14	A	315	301	94.65	5.15	0.75	0.86
15	A	216	205	8.85	4.53	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 11275.9 cm^-1
Scaled (by 0.9531) Zero Point Vibrational Energy (zpe) 10747.0 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 PBE1PBE/6-31G**

A	B	C
1.12759	0.16150	0.14656

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

Geometric Data calculated at PBE1PBE/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.574	0.585	0.038
C2	0.823	0.118	-0.007
O3	-1.502	-0.454	-0.112
H4	-0.715	1.154	0.970
H5	-0.739	1.277	-0.793
H6	-1.397	-1.063	0.631
N7	1.911	-0.280	-0.014

Atom - Atom Distances (Å)

	C1	C2	O3	H4	H5	H6	N7
C1		1.4736	1.4016	1.1005	1.0941	1.9358	2.6321
C2	1.4736		2.3969	2.0950	2.0977	2.5945	1.1590
O3	1.4016	2.3969		2.0920	2.0110	0.9668	3.4193
H4	1.1005	2.0950	2.0920		1.7677	2.3444	3.1493
H5	1.0941	2.0977	2.0110	1.7677		2.8179	3.1708
H6	1.9358	2.5945	0.9668	2.3444	2.8179		3.4606
N7	2.6321	1.1590	3.4193	3.1493	3.1708	3.4606

picture of cyanomethanol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N7	177.882	C1	O3	H6	108.238
C2	C1	O3	112.924	C2	C1	H4	108.077
C2	C1	H5	108.665	O3	C1	H4	112.911
O3	C1	H5	106.732	H4	C1	H5	107.312

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.149
2	C	0.334
3	O	-0.597
4	H	0.209
5	H	0.237
6	H	0.425
7	N	-0.458

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

	x	y	z	Total
	-2.394	1.110	1.391	2.983
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-31.310	1.207	-2.001
y	1.207	-20.300	-1.816
z	-2.001	-1.816	-21.467

Traceless
	x	y	z
x	-10.426	1.207	-2.001
y	1.207	6.089	-1.816
z	-2.001	-1.816	4.338

Polar
3z²-r²	8.675
x²-y²	-11.010
xy	1.207
xz	-2.001
yz	-1.816

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

	x	y	z
x	5.258	-0.476	-0.036
y	-0.476	3.477	-0.136
z	-0.036	-0.136	2.978

<r²> (average value of r²) Å²

<r²>	78.395
(<r²>)^1/2	8.854

	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: PBE1PBE/6-31G**

States and conformations

Conformer 1 (Cs)

Conformer 2 (C1)

All results from a given calculation for HOCH₂CN (cyanomethanol)