CCCBDB calculation results Page

using model chemistry: mPW1PW91/cc-pVDZ

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 mPW1PW91/cc-pVDZ

Rotational Constants (cm^-1) from geometry optimized at mPW1PW91/cc-pVDZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at mPW1PW91/cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at mPW1PW91/cc-pVDZ

	hartrees
Energy at 0K	-207.913821
Energy at 298.15K	-207.917213
HF Energy	-207.913821
Nuclear repulsion energy	102.259186

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 mPW1PW91/cc-pVDZ

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	3837	3677	49.33	61.84	0.28	0.43
2	A	3133	3002	3.80	86.09	0.41	0.58
3	A	3036	2910	25.78	121.90	0.15	0.25
4	A	2388	2289	0.72	55.59	0.24	0.39
5	A	1464	1403	4.25	13.09	0.67	0.80
6	A	1417	1358	47.54	5.88	0.73	0.84
7	A	1371	1314	2.13	4.80	0.74	0.85
8	A	1225	1174	12.60	4.19	0.59	0.74
9	A	1127	1080	107.67	4.51	0.35	0.52
10	A	985	944	16.06	0.73	0.36	0.53
11	A	915	877	15.05	2.14	0.14	0.25
12	A	592	567	2.14	1.79	0.27	0.42
13	A	399	382	54.54	1.10	0.72	0.84
14	A	312	299	86.97	4.20	0.75	0.86
15	A	215	206	8.26	3.93	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 11208.0 cm^-1
Scaled (by 0.9583) Zero Point Vibrational Energy (zpe) 10740.6 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 mPW1PW91/cc-pVDZ

A	B	C
1.13252	0.16135	0.14651

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

Geometric Data calculated at mPW1PW91/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.574	0.583	0.038
C2	0.822	0.116	-0.006
O3	-1.505	-0.451	-0.110
H4	-0.706	1.160	0.972
H5	-0.731	1.280	-0.797
H6	-1.385	-1.069	0.622
N7	1.912	-0.279	-0.015

Atom - Atom Distances (Å)

	C1	C2	O3	H4	H5	H6	N7
C1		1.4726	1.3995	1.1054	1.0988	1.9307	2.6314
C2	1.4726		2.3977	2.0929	2.0951	2.5828	1.1591
O3	1.3995	2.3977		2.0991	2.0169	0.9653	3.4227
H4	1.1054	2.0929	2.0991		1.7727	2.3565	3.1458
H5	1.0988	2.0951	2.0169	1.7727		2.8210	3.1657
H6	1.9307	2.5828	0.9653	2.3565	2.8210		3.4497
N7	2.6314	1.1591	3.4227	3.1458	3.1657	3.4497

picture of cyanomethanol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N7	178.073	C1	O3	H6	108.043
C2	C1	O3	113.172	C2	C1	H4	107.697
C2	C1	H5	108.248	O3	C1	H4	113.330
O3	C1	H5	107.049	H4	C1	H5	107.071

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.164
2	C	-0.104
3	O	-0.258
4	H	0.078
5	H	0.097
6	H	0.161
7	N	-0.138

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

	x	y	z	Total
	-2.415	1.045	1.271	2.922
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-30.932	1.147	-1.821
y	1.147	-20.320	-1.695
z	-1.821	-1.695	-21.509

Traceless
	x	y	z
x	-10.017	1.147	-1.821
y	1.147	5.901	-1.695
z	-1.821	-1.695	4.117

Polar
3z²-r²	8.233
x²-y²	-10.612
xy	1.147
xz	-1.821
yz	-1.695

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

	x	y	z
x	5.309	-0.444	-0.039
y	-0.444	3.600	-0.129
z	-0.039	-0.129	3.068

<r²> (average value of r²) Å²

<r²>	78.333
(<r²>)^1/2	8.851

	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: mPW1PW91/cc-pVDZ

States and conformations

Conformer 1 (Cs)

Conformer 2 (C1)

All results from a given calculation for HOCH₂CN (cyanomethanol)