CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	no	Cs	¹A^'
1	2	yes	C1	¹A

Conformer 1 (Cs)

Jump to S1C2

Energy calculated at B2PLYP=FULLultrafine/6-31G*

	hartrees
Energy at 0K	-207.750332
Energy at 298.15K
HF Energy	-207.548485
Nuclear repulsion energy	101.871725

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 B2PLYP=FULLultrafine/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'	3776	3582	33.64	112.38	0.30	0.46
2	A'	3049	2892	29.40	117.06	0.07	0.13
3	A'	2319	2200	1.94	42.90	0.28	0.44
4	A'	1555	1475	2.01	14.42	0.65	0.79
5	A'	1492	1415	16.01	4.94	0.71	0.83
6	A'	1277	1212	84.79	4.82	0.74	0.85
7	A'	1102	1046	84.32	7.28	0.37	0.54
8	A'	909	862	17.91	3.24	0.15	0.26
9	A'	577	547	6.47	2.07	0.60	0.75
10	A'	232	220	1.75	3.02	0.75	0.86
11	A"	3084	2926	25.92	71.49	0.75	0.86
12	A"	1279	1213	0.05	12.29	0.75	0.86
13	A"	1057	1003	2.65	0.38	0.75	0.86
14	A"	367	348	8.35	5.66	0.75	0.86
15	A"	216	205	131.62	3.61	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 11145.4 cm^-1
Scaled (by 0.9487) Zero Point Vibrational Energy (zpe) 10573.6 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 B2PLYP=FULLultrafine/6-31G*

A	B	C
1.17915	0.16085	0.14541

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

Geometric Data calculated at B2PLYP=FULLultrafine/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.805	0.000
C2	-0.654	-0.511	0.000
N3	-1.204	-1.540	0.000
O4	1.402	0.604	0.000
H5	-0.342	1.354	0.887
H6	-0.342	1.354	-0.887
H7	1.820	1.478	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	O4	H5	H6	H7
C1		1.4697	2.6359	1.4161	1.0980	1.0980	1.9403
C2	1.4697		1.1665	2.3381	2.0888	2.0888	3.1741
N3	2.6359	1.1665		3.3738	3.1470	3.1470	4.2719
O4	1.4161	2.3381	3.3738		2.0958	2.0958	0.9692
H5	1.0980	2.0888	3.1470	2.0958		1.7742	2.3406
H6	1.0980	2.0888	3.1470	2.0958	1.7742		2.3406
H7	1.9403	3.1741	4.2719	0.9692	2.3406	2.3406

picture of cyanomethanol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N7	24.790	C1	O3	H6	19.425
C2	C1	O3	0.769	C2	C1	H4	108.220
C2	C1	H5	108.006	O3	C1	H4	108.989
O3	C1	H5	107.599	H4	C1	H5	112.328

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP=FULLultrafine/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.092
2	C	0.329
3	N	-0.414
4	O	-0.615
5	H	0.186
6	H	0.186
7	H	0.420

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

	x	y	z	Total
	0.999	4.692	0.000	4.797
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.633	-0.498	0.005
y	-0.498	-22.796	-0.006
z	0.005	-0.006	-22.708

Traceless
	x	y	z
x	-1.881	-0.498	0.005
y	-0.498	0.875	-0.006
z	0.005	-0.006	1.006

Polar
3z²-r²	2.013
x²-y²	-1.838
xy	-0.498
xz	0.005
yz	-0.006

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

	x	y	z
x	3.949	1.159	-0.001
y	1.159	4.944	0.001
z	-0.001	0.001	2.782

<r²> (average value of r²) Å²

<r²>	78.966
(<r²>)^1/2	8.886

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B2PLYP=FULLultrafine/6-31G*

	hartrees
Energy at 0K	-207.753644
Energy at 298.15K
HF Energy	-207.551640
Nuclear repulsion energy	101.772242

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 B2PLYP=FULLultrafine/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	3768	3575	34.12	65.66	0.29	0.45
2	A	3162	3000	5.60	78.59	0.43	0.60
3	A	3070	2912	26.40	104.20	0.16	0.27
4	A	2303	2185	1.53	41.59	0.27	0.42
5	A	1536	1458	1.93	15.34	0.67	0.80
6	A	1444	1370	48.38	8.43	0.74	0.85
7	A	1404	1332	2.35	7.51	0.74	0.85
8	A	1246	1182	21.14	4.50	0.64	0.78
9	A	1096	1040	92.86	6.47	0.30	0.46
10	A	1008	957	27.76	0.56	0.52	0.68
11	A	909	862	18.72	2.54	0.17	0.28
12	A	580	551	2.46	1.65	0.31	0.47
13	A	399	379	77.28	1.17	0.72	0.84
14	A	312	296	85.09	5.43	0.75	0.86
15	A	213	202	8.48	4.52	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 11225.7 cm^-1
Scaled (by 0.9487) Zero Point Vibrational Energy (zpe) 10649.8 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 B2PLYP=FULLultrafine/6-31G*

A	B	C
1.11155	0.16025	0.14529

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

Geometric Data calculated at B2PLYP=FULLultrafine/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.576	0.593	0.038
C2	0.824	0.121	-0.006
O3	-1.507	-0.459	-0.113
H4	-0.722	1.155	0.969
H5	-0.746	1.277	-0.794
H6	-1.406	-1.062	0.639
N7	1.920	-0.282	-0.014

Atom - Atom Distances (Å)

	C1	C2	O3	H4	H5	H6	N7
C1		1.4781	1.4130	1.0973	1.0912	1.9468	2.6450
C2	1.4781		2.4050	2.1004	2.1032	2.6063	1.1673
O3	1.4130	2.4050		2.0959	2.0148	0.9696	3.4331
H4	1.0973	2.1004	2.0959		1.7676	2.3438	3.1640
H5	1.0912	2.1032	2.0148	1.7676		2.8223	3.1852
H6	1.9468	2.6063	0.9696	2.3438	2.8223		3.4785
N7	2.6450	1.1673	3.4331	3.1640	3.1852	3.4785

picture of cyanomethanol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N7	177.933	C1	O3	H6	108.141
C2	C1	O3	112.560	C2	C1	H4	108.377
C2	C1	H5	108.957	O3	C1	H4	112.609
O3	C1	H5	106.425	H4	C1	H5	107.742

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP=FULLultrafine/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.094
2	C	0.295
3	O	-0.608
4	H	0.189
5	H	0.215
6	H	0.419
7	N	-0.416

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

	x	y	z	Total
	-2.312	1.145	1.411	2.940
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-31.593	1.206	-2.043
y	1.206	-20.495	-1.820
z	-2.043	-1.820	-21.569

Traceless
	x	y	z
x	-10.561	1.206	-2.043
y	1.206	6.086	-1.820
z	-2.043	-1.820	4.475

Polar
3z²-r²	8.949
x²-y²	-11.098
xy	1.206
xz	-2.043
yz	-1.820

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

	x	y	z
x	5.173	-0.448	-0.033
y	-0.448	3.456	-0.148
z	-0.033	-0.148	2.968

<r²> (average value of r²) Å²

<r²>	79.055
(<r²>)^1/2	8.891

All results from a given calculation for HOCH₂CN (cyanomethanol)

using model chemistry: B2PLYP=FULLultrafine/6-31G*

States and conformations

Conformer 1 (Cs)

Conformer 2 (C1)

	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: B2PLYP=FULLultrafine/6-31G*

States and conformations

Conformer 1 (Cs)

Conformer 2 (C1)

All results from a given calculation for HOCH₂CN (cyanomethanol)