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/cc-pVTZ

	hartrees
Energy at 0K	-207.897752
Energy at 298.15K
HF Energy	-207.634921
Nuclear repulsion energy	102.370932

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/cc-pVTZ

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'	3851	3680	49.90	100.84	0.26	0.41
2	A'	3036	2901	26.97	133.09	0.04	0.09
3	A'	2308	2205	1.06	56.34	0.21	0.35
4	A'	1522	1454	2.75	8.68	0.62	0.76
5	A'	1471	1406	14.70	2.23	0.65	0.79
6	A'	1260	1204	67.12	1.97	0.74	0.85
7	A'	1087	1039	95.17	6.44	0.35	0.52
8	A'	902	861	14.37	3.53	0.08	0.16
9	A'	575	549	5.78	1.59	0.43	0.60
10	A'	228	218	1.88	2.33	0.75	0.86
11	A"	3067	2931	13.58	65.88	0.75	0.86
12	A"	1276	1219	0.06	5.12	0.75	0.86
13	A"	1043	997	2.32	0.19	0.75	0.86
14	A"	359	343	3.80	2.94	0.75	0.86
15	A"	186	178	113.95	2.31	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 11086.4 cm^-1
Scaled (by 0.9554) Zero Point Vibrational Energy (zpe) 10591.9 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/cc-pVTZ

A	B	C
1.19833	0.16187	0.14651

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

Geometric Data calculated at B2PLYP=FULLultrafine/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.797	0.000
C2	-0.652	-0.512	0.000
N3	-1.203	-1.528	0.000
O4	1.400	0.604	0.000
H5	-0.342	1.340	0.884
H6	-0.342	1.340	-0.884
H7	1.818	1.469	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	O4	H5	H6	H7
C1		1.4628	2.6180	1.4135	1.0920	1.0920	1.9378
C2	1.4628		1.1556	2.3361	2.0755	2.0755	3.1661
N3	2.6180	1.1556		3.3647	3.1222	3.1222	4.2550
O4	1.4135	2.3361	3.3647		2.0874	2.0874	0.9604
H5	1.0920	2.0755	3.1222	2.0874		1.7679	2.3368
H6	1.0920	2.0755	3.1222	2.0874	1.7679		2.3368
H7	1.9378	3.1661	4.2550	0.9604	2.3368	2.3368

picture of cyanomethanol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N7	24.795	C1	O3	H6	19.507
C2	C1	O3	0.877	C2	C1	H4	108.611
C2	C1	H5	107.777	O3	C1	H4	109.488
O3	C1	H5	107.314	H4	C1	H5	112.202

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP=FULLultrafine/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.015
2	C	-0.086
3	N	-0.028
4	O	-0.315
5	H	0.101
6	H	0.101
7	H	0.213

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

	x	y	z	Total
	1.089	4.655	0.000	4.780
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.067	-0.703	0.005
y	-0.703	-23.279	-0.005
z	0.005	-0.005	-22.972

Traceless
	x	y	z
x	-1.942	-0.703	0.005
y	-0.703	0.740	-0.005
z	0.005	-0.005	1.201

Polar
3z²-r²	2.403
x²-y²	-1.788
xy	-0.703
xz	0.005
yz	-0.005

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

	x	y	z
x	4.617	1.112	-0.001
y	1.112	5.442	0.001
z	-0.001	0.001	3.413

<r²> (average value of r²) Å²

<r²>	78.710
(<r²>)^1/2	8.872

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B2PLYP=FULLultrafine/cc-pVTZ

	hartrees
Energy at 0K	-207.900547
Energy at 298.15K
HF Energy	-207.637598
Nuclear repulsion energy	102.293972

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/cc-pVTZ

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	3839	3668	49.00	59.19	0.23	0.37
2	A	3131	2991	3.21	76.41	0.37	0.54
3	A	3054	2918	21.76	114.78	0.12	0.22
4	A	2293	2191	0.76	55.40	0.20	0.33
5	A	1507	1440	3.31	8.88	0.62	0.77
6	A	1425	1362	39.79	3.76	0.74	0.85
7	A	1385	1323	3.23	3.41	0.74	0.85
8	A	1238	1183	18.43	2.45	0.47	0.64
9	A	1083	1035	94.70	6.02	0.30	0.46
10	A	998	953	25.26	0.52	0.37	0.54
11	A	903	863	15.29	2.40	0.09	0.16
12	A	582	556	1.46	1.84	0.19	0.31
13	A	377	361	36.12	0.88	0.73	0.84
14	A	297	283	101.13	2.84	0.75	0.86
15	A	215	205	10.98	3.28	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 11163.9 cm^-1
Scaled (by 0.9554) Zero Point Vibrational Energy (zpe) 10665.9 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/cc-pVTZ

A	B	C
1.12974	0.16145	0.14646

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

Geometric Data calculated at B2PLYP=FULLultrafine/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.568	0.590	0.038
C2	0.822	0.113	-0.006
O3	-1.508	-0.451	-0.110
H4	-0.707	1.150	0.965
H5	-0.727	1.274	-0.791
H6	-1.399	-1.071	0.616
N7	1.910	-0.281	-0.015

Atom - Atom Distances (Å)

	C1	C2	O3	H4	H5	H6	N7
C1		1.4704	1.4101	1.0914	1.0863	1.9454	2.6267
C2	1.4704		2.3998	2.0868	2.0888	2.5935	1.1565
O3	1.4101	2.3998		2.0876	2.0119	0.9611	3.4229
H4	1.0914	2.0868	2.0876		1.7597	2.3524	3.1391
H5	1.0863	2.0888	2.0119	1.7597		2.8161	3.1574
H6	1.9454	2.5935	0.9611	2.3524	2.8161		3.4602
N7	2.6267	1.1565	3.4229	3.1391	3.1574	3.4602

picture of cyanomethanol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N7	178.411	C1	O3	H6	108.778
C2	C1	O3	112.820	C2	C1	H4	108.182
C2	C1	H5	108.640	O3	C1	H4	112.518
O3	C1	H5	106.685	H4	C1	H5	107.816

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP=FULLultrafine/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.018
2	C	-0.129
3	O	-0.319
4	H	0.107
5	H	0.133
6	H	0.218
7	N	-0.026

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

	x	y	z	Total
	-2.428	1.156	1.272	2.975
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-31.889	1.199	-1.844
y	1.199	-20.804	-1.721
z	-1.844	-1.721	-21.941

Traceless
	x	y	z
x	-10.516	1.199	-1.844
y	1.199	6.111	-1.721
z	-1.844	-1.721	4.405

Polar
3z²-r²	8.810
x²-y²	-11.085
xy	1.199
xz	-1.844
yz	-1.721

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

	x	y	z
x	5.809	-0.391	-0.033
y	-0.391	4.070	-0.100
z	-0.033	-0.100	3.553

<r²> (average value of r²) Å²

<r²>	78.711
(<r²>)^1/2	8.872

All results from a given calculation for HOCH₂CN (cyanomethanol)

using model chemistry: B2PLYP=FULLultrafine/cc-pVTZ

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/cc-pVTZ

States and conformations

Conformer 1 (Cs)

Conformer 2 (C1)

All results from a given calculation for HOCH₂CN (cyanomethanol)