CCCBDB calculation results Page

using model chemistry: B3PW91/daug-cc-pVTZ

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/daug-cc-pVTZ

Rotational Constants (cm^-1) from geometry optimized at B3PW91/daug-cc-pVTZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3PW91/daug-cc-pVTZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3PW91/daug-cc-pVTZ

	hartrees
Energy at 0K	-194.361821
Energy at 298.15K
HF Energy	-194.361821
Nuclear repulsion energy	132.753620

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/daug-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	3861	3861	32.86	109.72	0.22	0.36
2	A	3121	3121	22.45	34.79	0.75	0.86
3	A	3099	3099	42.44	57.85	0.54	0.70
4	A	3068	3068	18.95	83.30	0.68	0.81
5	A	3035	3035	52.83	119.13	0.07	0.13
6	A	3034	3034	21.16	198.29	0.01	0.03
7	A	3007	3007	33.42	92.32	0.74	0.85
8	A	2976	2976	61.99	137.00	0.08	0.14
9	A	1511	1511	3.21	3.55	0.67	0.80
10	A	1500	1500	7.82	2.13	0.74	0.85
11	A	1487	1487	7.53	6.35	0.75	0.85
12	A	1469	1469	3.03	6.78	0.75	0.86
13	A	1441	1441	4.68	0.51	0.24	0.39
14	A	1403	1403	3.65	0.21	0.57	0.73
15	A	1373	1373	0.90	0.77	0.71	0.83
16	A	1320	1320	17.47	4.65	0.73	0.84
17	A	1268	1268	0.63	2.95	0.72	0.83
18	A	1241	1241	34.45	1.88	0.23	0.38
19	A	1156	1156	4.84	1.41	0.12	0.22
20	A	1121	1121	17.82	3.61	0.50	0.67
21	A	1070	1070	38.59	2.35	0.66	0.80
22	A	987	987	49.65	2.97	0.72	0.84
23	A	922	922	1.93	0.26	0.64	0.78
24	A	869	869	1.67	10.92	0.09	0.16
25	A	768	768	0.73	0.29	0.35	0.52
26	A	473	473	7.99	0.24	0.48	0.65
27	A	322	322	6.30	0.37	0.31	0.48
28	A	243	243	101.86	1.58	0.73	0.84
29	A	217	217	1.76	0.08	0.38	0.56
30	A	140	140	8.22	0.14	0.73	0.84

Unscaled Zero Point Vibrational Energy (zpe) 23750.4 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 23750.4 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/daug-cc-pVTZ

A	B	C
0.48710	0.16942	0.14388

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

Geometric Data calculated at B3PW91/daug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.546	-0.511	0.127
C2	-0.633	0.633	-0.291
C3	0.762	0.539	0.294
O4	1.394	-0.628	-0.216
H5	-2.536	-0.407	-0.320
H6	-1.674	-0.536	1.213
H7	-1.135	-1.472	-0.182
H8	-0.547	0.666	-1.381
H9	-1.062	1.591	0.019
H10	0.703	0.495	1.390
H11	1.337	1.434	0.026
H12	2.263	-0.709	0.181

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5228	2.5414	2.9629	1.0914	1.0931	1.0900	2.1583	2.1597	2.7690	3.4798	3.8152
C2	1.5228		1.5150	2.3884	2.1696	2.1705	2.1666	1.0939	1.0941	2.1514	2.1498	3.2264
C3	2.5414	1.5150		1.4224	3.4858	2.8164	2.8049	2.1293	2.1231	1.0987	1.0973	1.9556
O4	2.9629	2.3884	1.4224		3.9380	3.3857	2.6661	2.6074	3.3183	2.0787	2.0772	0.9592
H5	1.0914	2.1696	3.4858	3.9380		1.7637	1.7654	2.4966	2.5061	3.7727	4.3027	4.8351
H6	1.0931	2.1705	2.8164	3.3857	1.7637		1.7642	3.0724	2.5146	2.5969	3.7890	4.0736
H7	1.0900	2.1666	2.8049	2.6661	1.7654	1.7642		2.5201	3.0699	3.1175	3.8206	3.5015
H8	2.1583	1.0939	2.1293	2.6074	2.4966	3.0724	2.5201		1.7546	3.0447	2.4733	3.4968
H9	2.1597	1.0941	2.1231	3.3183	2.5061	2.5146	3.0699	1.7546		2.4893	2.4042	4.0461
H10	2.7690	2.1514	1.0987	2.0787	3.7727	2.5969	3.1175	3.0447	2.4893		1.7739	2.3120
H11	3.4798	2.1498	1.0973	2.0772	4.3027	3.7890	3.8206	2.4733	2.4042	1.7739		2.3396
H12	3.8152	3.2264	1.9556	0.9592	4.8351	4.0736	3.5015	3.4968	4.0461	2.3120	2.3396

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	113.566	C1	C2	H8	110.064
C1	C2	H9	110.157	C2	C1	H5	111.107
C2	C1	H6	111.076	C2	C1	H7	110.948
C2	C3	O4	108.754	C2	C3	H10	109.774
C2	C3	H11	109.728	C3	C2	H8	108.330
C3	C2	H9	107.830	C3	O4	H12	108.838
O4	C3	H10	110.422	O4	C3	H11	110.387
H5	C1	H6	107.687	H5	C1	H7	108.053
H6	C1	H7	107.822	H8	C2	H9	106.630
H10	C3	H11	107.768

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/daug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-1.252
2	C	-0.075
3	C	-0.300
4	O	-0.738
5	H	0.234
6	H	0.394
7	H	0.250
8	H	0.314
9	H	0.360
10	H	0.509
11	H	0.318
12	H	-0.014

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

	x	y	z	Total
	0.600	0.946	0.954	1.472
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.112	-0.133	2.010
y	-0.133	-27.307	-0.568
z	2.010	-0.568	-26.897

Traceless
	x	y	z
x	3.990	-0.133	2.010
y	-0.133	-2.302	-0.568
z	2.010	-0.568	-1.688

Polar
3z²-r²	-3.375
x²-y²	4.194
xy	-0.133
xz	2.010
yz	-0.568

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

	x	y	z
x	7.361	0.094	0.073
y	0.094	6.655	-0.011
z	0.073	-0.011	6.246

<r²> (average value of r²) Å²

<r²>	95.480
(<r²>)^1/2	9.771

	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: B3PW91/daug-cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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