CCCBDB calculation results Page

using model chemistry: B2PLYP=FULLultrafine/TZVP

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 B2PLYP=FULLultrafine/TZVP

Rotational Constants (cm^-1) from geometry optimized at B2PLYP=FULLultrafine/TZVP
See section I.F.4 to change rotational constant units

Geometric Data calculated at B2PLYP=FULLultrafine/TZVP

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B2PLYP=FULLultrafine/TZVP

	hartrees
Energy at 0K	-194.240595
Energy at 298.15K
HF Energy	-194.003501
Nuclear repulsion energy	132.746270

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/TZVP

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	3851	28.27	110.87	0.27	0.43
2	A	3150	3150	24.19	37.49	0.74	0.85
3	A	3123	3123	51.14	55.32	0.55	0.71
4	A	3096	3096	21.30	83.81	0.74	0.85
5	A	3061	3061	53.42	156.13	0.06	0.11
6	A	3057	3057	34.70	120.51	0.05	0.09
7	A	3042	3042	28.80	92.84	0.69	0.82
8	A	3007	3007	61.48	120.22	0.10	0.19
9	A	1540	1540	3.29	5.24	0.67	0.80
10	A	1526	1526	6.98	5.40	0.75	0.86
11	A	1512	1512	8.18	11.82	0.75	0.86
12	A	1493	1493	2.58	12.31	0.74	0.85
13	A	1469	1469	4.14	2.44	0.20	0.33
14	A	1432	1432	3.48	0.70	0.75	0.85
15	A	1400	1400	1.60	1.29	0.74	0.85
16	A	1338	1338	14.33	11.89	0.73	0.84
17	A	1289	1289	0.19	6.78	0.75	0.86
18	A	1256	1256	38.42	3.12	0.64	0.78
19	A	1176	1176	5.53	0.94	0.13	0.23
20	A	1126	1126	5.01	4.11	0.58	0.73
21	A	1078	1078	45.77	3.46	0.63	0.77
22	A	991	991	51.01	4.56	0.75	0.85
23	A	939	939	2.78	0.44	0.75	0.85
24	A	875	875	1.51	10.54	0.14	0.25
25	A	782	782	1.27	0.46	0.67	0.80
26	A	482	482	9.34	0.26	0.57	0.72
27	A	330	330	5.82	0.36	0.33	0.49
28	A	242	242	91.79	2.22	0.74	0.85
29	A	227	227	26.52	0.48	0.72	0.84
30	A	141	141	12.88	0.14	0.66	0.79

Unscaled Zero Point Vibrational Energy (zpe) 24014.9 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 24014.9 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/TZVP

A	B	C
0.48094	0.17107	0.14439

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

Geometric Data calculated at B2PLYP=FULLultrafine/TZVP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.536	-0.518	0.128
C2	-0.635	0.640	-0.289
C3	0.762	0.547	0.291
O4	1.384	-0.636	-0.215
H5	-2.533	-0.414	-0.303
H6	-1.645	-0.554	1.214
H7	-1.120	-1.469	-0.200
H8	-0.554	0.681	-1.378
H9	-1.070	1.589	0.034
H10	0.704	0.512	1.386
H11	1.341	1.434	0.011
H12	2.255	-0.714	0.184

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5255	2.5389	2.9431	1.0901	1.0919	1.0883	2.1606	2.1600	2.7687	3.4787	3.7972
C2	1.5255		1.5161	2.3895	2.1705	2.1689	2.1656	1.0920	1.0931	2.1487	2.1504	3.2267
C3	2.5389	1.5161		1.4292	3.4833	2.8031	2.8018	2.1301	2.1239	1.0966	1.0952	1.9575
O4	2.9431	2.3895	1.4292		3.9241	3.3500	2.6395	2.6158	3.3221	2.0842	2.0825	0.9614
H5	1.0901	2.1705	3.4833	3.9241		1.7628	1.7658	2.5035	2.5025	3.7666	4.3029	4.8219
H6	1.0919	2.1689	2.8031	3.3500	1.7628		1.7632	3.0706	2.5131	2.5855	3.7830	4.0368
H7	1.0883	2.1656	2.8018	2.6395	1.7658	1.7632		2.5158	3.0671	3.1255	3.8115	3.4801
H8	2.1606	1.0920	2.1301	2.6158	2.5035	3.0706	2.5158		1.7556	3.0414	2.4670	3.5041
H9	2.1600	1.0931	2.1239	3.3221	2.5025	2.5131	3.0671	1.7556		2.4775	2.4161	4.0482
H10	2.7687	2.1487	1.0966	2.0842	3.7666	2.5855	3.1255	3.0414	2.4775		1.7734	2.3141
H11	3.4787	2.1504	1.0952	2.0825	4.3029	3.7830	3.8115	2.4670	2.4161	1.7734		2.3414
H12	3.7972	3.2267	1.9575	0.9614	4.8219	4.0368	3.4801	3.5041	4.0482	2.3141	2.3414

picture of 1-Propanol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.176	C1	C2	H8	110.165
C1	C2	H9	110.055	C2	C1	H5	111.069
C2	C1	H6	110.832	C2	C1	H7	110.787
C2	C3	O4	108.407	C2	C3	H10	109.603
C2	C3	H11	109.821	C3	C2	H8	108.417
C3	C2	H9	107.879	C3	O4	H12	108.345
O4	C3	H10	110.518	O4	C3	H11	110.470
H5	C1	H6	107.776	H5	C1	H7	108.303
H6	C1	H7	107.950	H8	C2	H9	106.927
H10	C3	H11	108.018

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.337
2	C	-0.144
3	C	-0.096
4	O	-0.390
5	H	0.112
6	H	0.089
7	H	0.128
8	H	0.102
9	H	0.093
10	H	0.086
11	H	0.096
12	H	0.261

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

	x	y	z	Total
	0.721	1.036	1.046	1.639
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.215	-0.084	2.099
y	-0.084	-27.722	-0.598
z	2.099	-0.598	-27.286

Traceless
	x	y	z
x	4.288	-0.084	2.099
y	-0.084	-2.471	-0.598
z	2.099	-0.598	-1.817

Polar
3z²-r²	-3.634
x²-y²	4.506
xy	-0.084
xz	2.099
yz	-0.598

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

	x	y	z
x	6.651	0.047	0.094
y	0.047	6.032	0.016
z	0.094	0.016	5.705

<r²> (average value of r²) Å²

<r²>	95.381
(<r²>)^1/2	9.766

	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 C3H7OH (1-Propanol)

using model chemistry: B2PLYP=FULLultrafine/TZVP

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for C₃H₇OH (1-Propanol)