CCCBDB calculation results Page

using model chemistry: B3PW91/6-311+G(3df,2p)

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 B3PW91/6-311+G(3df,2p)

Rotational Constants (cm^-1) from geometry optimized at B3PW91/6-311+G(3df,2p)
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3PW91/6-311+G(3df,2p)

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3PW91/6-311+G(3df,2p)

	hartrees
Energy at 0K	-207.951030
Energy at 298.15K	-207.954371
HF Energy	-207.951030
Nuclear repulsion energy	102.531096

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 B3PW91/6-311+G(3df,2p)

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	3862	3697	51.56	60.13	0.18	0.31
2	A	3098	2966	2.11	75.96	0.36	0.53
3	A	3018	2889	20.25	116.97	0.12	0.21
4	A	2359	2259	0.56	81.87	0.15	0.26
5	A	1478	1415	5.59	7.75	0.62	0.76
6	A	1408	1348	39.17	2.97	0.75	0.86
7	A	1363	1305	2.63	2.80	0.59	0.74
8	A	1221	1169	15.95	2.75	0.33	0.50
9	A	1093	1046	105.71	6.08	0.26	0.41
10	A	984	942	21.32	0.57	0.28	0.44
11	A	902	864	12.84	2.68	0.06	0.11
12	A	588	563	1.07	1.77	0.14	0.25
13	A	380	363	26.59	0.86	0.74	0.85
14	A	294	281	110.19	1.34	0.75	0.85
15	A	216	206	13.63	2.52	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 11131.7 cm^-1
Scaled (by 0.9573) Zero Point Vibrational Energy (zpe) 10656.4 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 B3PW91/6-311+G(3df,2p)

A	B	C
1.14118	0.16194	0.14701

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

Geometric Data calculated at B3PW91/6-311+G(3df,2p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.566	0.585	0.038
C2	0.823	0.110	-0.006
O3	-1.508	-0.446	-0.108
H4	-0.703	1.149	0.969
H5	-0.722	1.278	-0.790
H6	-1.394	-1.084	0.600
N7	1.905	-0.278	-0.015

Atom - Atom Distances (Å)

	C1	C2	O3	H4	H5	H6	N7
C1		1.4681	1.4042	1.0964	1.0910	1.9466	2.6179
C2	1.4681		2.3978	2.0872	2.0896	2.5898	1.1500
O3	1.4042	2.3978		2.0857	2.0127	0.9605	3.4182
H4	1.0964	2.0872	2.0857		1.7638	2.3666	3.1317
H5	1.0910	2.0896	2.0127	1.7638		2.8217	3.1505
H6	1.9466	2.5898	0.9605	2.3666	2.8217		3.4515
N7	2.6179	1.1500	3.4182	3.1317	3.1505	3.4515

picture of cyanomethanol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N7	178.503	C1	O3	H6	109.383
C2	C1	O3	113.176	C2	C1	H4	108.078
C2	C1	H5	108.577	O3	C1	H4	112.455
O3	C1	H5	106.864	H4	C1	H5	107.480

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	C	0.304
2	C	0.770
3	O	-0.590
4	H	0.148
5	H	0.144
6	H	0.220
7	N	-0.996

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

	x	y	z	Total
	-2.497	1.186	1.255	3.036
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.169	1.184	-1.830
y	1.184	-20.676	-1.765
z	-1.830	-1.765	-21.983

Traceless
	x	y	z
x	-10.840	1.184	-1.830
y	1.184	6.400	-1.765
z	-1.830	-1.765	4.440

Polar
3z²-r²	8.880
x²-y²	-11.493
xy	1.184
xz	-1.830
yz	-1.765

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

	x	y	z
x	6.455	-0.384	-0.045
y	-0.384	4.545	-0.033
z	-0.045	-0.033	4.025

<r²> (average value of r²) Å²

<r²>	78.525
(<r²>)^1/2	8.861

	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: B3PW91/6-311+G(3df,2p)

States and conformations

Conformer 1 (Cs)

Conformer 2 (C1)

All results from a given calculation for HOCH₂CN (cyanomethanol)