CCCBDB calculation results Page

using model chemistry: PBE1PBE/daug-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 PBE1PBE/daug-cc-pVDZ

Rotational Constants (cm^-1) from geometry optimized at PBE1PBE/daug-cc-pVDZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at PBE1PBE/daug-cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at PBE1PBE/daug-cc-pVDZ

	hartrees
Energy at 0K	-194.150864
Energy at 298.15K
HF Energy	-194.150864
Nuclear repulsion energy	132.679605

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 PBE1PBE/daug-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	3892	3892	35.41	107.88	0.22	0.36
2	A	3149	3149	23.47	37.79	0.75	0.86
3	A	3128	3128	44.76	53.13	0.56	0.72
4	A	3099	3099	17.07	88.41	0.71	0.83
5	A	3058	3058	60.24	136.02	0.06	0.11
6	A	3048	3048	26.44	186.20	0.01	0.02
7	A	3038	3038	24.75	96.18	0.69	0.81
8	A	2997	2997	64.57	136.94	0.07	0.14
9	A	1493	1493	2.56	3.44	0.69	0.82
10	A	1480	1480	9.83	1.51	0.75	0.86
11	A	1465	1465	7.59	6.70	0.74	0.85
12	A	1449	1449	3.04	7.27	0.74	0.85
13	A	1435	1435	3.04	0.57	0.24	0.39
14	A	1393	1393	5.05	0.47	0.75	0.86
15	A	1354	1354	0.55	0.76	0.68	0.81
16	A	1314	1314	22.98	4.71	0.74	0.85
17	A	1261	1261	2.15	3.17	0.69	0.82
18	A	1239	1239	32.34	1.84	0.18	0.31
19	A	1152	1152	7.04	1.42	0.17	0.30
20	A	1131	1131	31.21	3.94	0.44	0.61
21	A	1085	1085	22.05	2.74	0.71	0.83
22	A	992	992	45.93	2.64	0.73	0.84
23	A	914	914	1.76	0.29	0.33	0.49
24	A	883	883	1.50	11.07	0.08	0.16
25	A	762	762	0.67	0.21	0.45	0.62
26	A	475	475	7.61	0.23	0.45	0.62
27	A	325	325	9.19	0.39	0.36	0.53
28	A	258	258	99.82	1.51	0.72	0.83
29	A	219	219	2.13	0.07	0.35	0.52
30	A	138	138	7.55	0.14	0.73	0.84

Unscaled Zero Point Vibrational Energy (zpe) 23811.3 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 23811.3 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 PBE1PBE/daug-cc-pVDZ

A	B	C
0.48329	0.17055	0.14441

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

Geometric Data calculated at PBE1PBE/daug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.540	-0.512	0.128
C2	-0.632	0.636	-0.289
C3	0.764	0.541	0.292
O4	1.384	-0.632	-0.215
H5	-2.539	-0.407	-0.315
H6	-1.659	-0.544	1.220
H7	-1.124	-1.475	-0.193
H8	-0.549	0.673	-1.386
H9	-1.064	1.597	0.028
H10	0.706	0.502	1.395
H11	1.345	1.437	0.015
H12	2.257	-0.715	0.176

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5227	2.5391	2.9472	1.0978	1.0996	1.0967	2.1631	2.1653	2.7720	3.4843	3.8032
C2	1.5227		1.5153	2.3835	2.1743	2.1744	2.1703	1.1002	1.1005	2.1559	2.1549	3.2235
C3	2.5391	1.5153		1.4215	3.4900	2.8127	2.8049	2.1346	2.1276	1.1050	1.1035	1.9550
O4	2.9472	2.3835	1.4215		3.9314	3.3666	2.6466	2.6097	3.3206	2.0835	2.0827	0.9603
H5	1.0978	2.1743	3.4900	3.9314		1.7750	1.7769	2.5052	2.5125	3.7798	4.3129	4.8315
H6	1.0996	2.1744	2.8127	3.3666	1.7750		1.7754	3.0833	2.5222	2.5926	3.7956	4.0570
H7	1.0967	2.1703	2.8049	2.6466	1.7769	1.7754		2.5235	3.0812	3.1280	3.8241	3.4856
H8	2.1631	1.1002	2.1346	2.6097	2.5052	3.0833	2.5235		1.7662	3.0560	2.4765	3.4985
H9	2.1653	1.1005	2.1276	3.3206	2.5125	2.5222	3.0812	1.7662		2.4908	2.4148	4.0498
H10	2.7720	2.1559	1.1050	2.0835	3.7798	2.5926	3.1280	3.0560	2.4908		1.7856	2.3177
H11	3.4843	2.1549	1.1035	2.0827	4.3129	3.7956	3.8241	2.4765	2.4148	1.7856		2.3429
H12	3.8032	3.2235	1.9550	0.9603	4.8315	4.0570	3.4856	3.4985	4.0498	2.3177	2.3429

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	113.392	C1	C2	H8	110.074
C1	C2	H9	110.225	C2	C1	H5	111.101
C2	C1	H6	110.997	C2	C1	H7	110.846
C2	C3	O4	108.463	C2	C3	H10	109.729
C2	C3	H11	109.750	C3	C2	H8	108.357
C3	C2	H9	107.796	C3	O4	H12	108.786
O4	C3	H10	110.478	O4	C3	H11	110.511
H5	C1	H6	107.758	H5	C1	H7	108.135
H6	C1	H7	107.865	H8	C2	H9	106.749
H10	C3	H11	107.904

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/daug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.663
2	C	0.046
3	C	2.042
4	O	-0.828
5	H	-0.267
6	H	-0.159
7	H	-0.078
8	H	-0.348
9	H	-0.554
10	H	-0.442
11	H	-0.538
12	H	0.463

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

	x	y	z	Total
	0.625	0.944	0.938	1.471
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.232	-0.166	1.978
y	-0.166	-27.475	-0.549
z	1.978	-0.549	-27.090

Traceless
	x	y	z
x	4.050	-0.166	1.978
y	-0.166	-2.314	-0.549
z	1.978	-0.549	-1.737

Polar
3z²-r²	-3.473
x²-y²	4.243
xy	-0.166
xz	1.978
yz	-0.549

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

	x	y	z
x	7.390	0.095	0.070
y	0.095	6.710	-0.009
z	0.070	-0.009	6.308

<r²> (average value of r²) Å²

<r²>	95.409
(<r²>)^1/2	9.768

	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: PBE1PBE/daug-cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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