CCCBDB calculation results Page

using model chemistry: wB97X-D/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 wB97X-D/daug-cc-pVDZ

Rotational Constants (cm^-1) from geometry optimized at wB97X-D/daug-cc-pVDZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at wB97X-D/daug-cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at wB97X-D/daug-cc-pVDZ

	hartrees
Energy at 0K	-194.321323
Energy at 298.15K
HF Energy	-194.321323
Nuclear repulsion energy	132.519172

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 wB97X-D/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	3924	3924	38.53	98.62	0.22	0.36
2	A	3146	3146	26.54	37.15	0.75	0.86
3	A	3125	3125	50.22	48.61	0.53	0.70
4	A	3100	3100	17.10	85.07	0.71	0.83
5	A	3059	3059	60.37	143.35	0.05	0.09
6	A	3046	3046	34.72	164.93	0.02	0.04
7	A	3039	3039	21.17	84.25	0.71	0.83
8	A	2997	2997	64.51	125.37	0.08	0.14
9	A	1505	1505	2.90	2.87	0.72	0.84
10	A	1489	1489	9.59	1.49	0.75	0.86
11	A	1477	1477	7.98	6.00	0.74	0.85
12	A	1462	1462	2.62	6.98	0.73	0.85
13	A	1443	1443	2.87	0.57	0.17	0.29
14	A	1405	1405	4.88	0.44	0.73	0.84
15	A	1364	1364	0.69	0.71	0.69	0.82
16	A	1322	1322	23.94	4.79	0.73	0.85
17	A	1271	1271	3.02	3.05	0.69	0.82
18	A	1251	1251	33.23	1.54	0.21	0.35
19	A	1159	1159	6.21	1.35	0.13	0.23
20	A	1135	1135	26.21	3.88	0.46	0.63
21	A	1085	1085	29.53	2.69	0.65	0.79
22	A	999	999	42.89	3.11	0.71	0.83
23	A	923	923	1.78	0.26	0.49	0.66
24	A	880	880	1.54	12.06	0.09	0.16
25	A	771	771	0.67	0.30	0.33	0.50
26	A	482	482	7.78	0.25	0.51	0.67
27	A	331	331	7.99	0.37	0.31	0.47
28	A	257	257	102.20	1.36	0.72	0.83
29	A	229	229	3.10	0.06	0.39	0.56
30	A	137	137	7.53	0.13	0.74	0.85

Unscaled Zero Point Vibrational Energy (zpe) 23906.2 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 23906.2 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 wB97X-D/daug-cc-pVDZ

A	B	C
0.48202	0.16997	0.14394

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

Geometric Data calculated at wB97X-D/daug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.543	-0.515	0.128
C2	-0.633	0.638	-0.290
C3	0.765	0.542	0.294
O4	1.387	-0.632	-0.216
H5	-2.543	-0.403	-0.310
H6	-1.655	-0.548	1.221
H7	-1.130	-1.476	-0.200
H8	-0.551	0.676	-1.386
H9	-1.066	1.597	0.031
H10	0.707	0.499	1.396
H11	1.347	1.437	0.017
H12	2.258	-0.720	0.176

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5269	2.5442	2.9528	1.0975	1.0995	1.0965	2.1662	2.1670	2.7743	3.4892	3.8067
C2	1.5269		1.5189	2.3880	2.1757	2.1762	2.1732	1.0996	1.1001	2.1584	2.1576	3.2281
C3	2.5442	1.5189		1.4231	3.4937	2.8117	2.8117	2.1386	2.1301	1.1044	1.1027	1.9577
O4	2.9528	2.3880	1.4231		3.9385	3.3655	2.6545	2.6148	3.3243	2.0834	2.0823	0.9588
H5	1.0975	2.1757	3.4937	3.9385		1.7761	1.7778	2.5082	2.5101	3.7798	4.3163	4.8360
H6	1.0995	2.1762	2.8117	3.3655	1.7761		1.7765	3.0845	2.5231	2.5893	3.7952	4.0532
H7	1.0965	2.1732	2.8117	2.6545	1.7778	1.7765		2.5235	3.0821	3.1335	3.8294	3.4910
H8	2.1662	1.0996	2.1386	2.6148	2.5082	3.0845	2.5235		1.7674	3.0583	2.4804	3.5041
H9	2.1670	1.1001	2.1301	3.3243	2.5101	2.5231	3.0821	1.7674		2.4923	2.4189	4.0544
H10	2.7743	2.1584	1.1044	2.0834	3.7798	2.5893	3.1335	3.0583	2.4923		1.7864	2.3189
H11	3.4892	2.1576	1.1027	2.0823	4.3163	3.7952	3.8294	2.4804	2.4189	1.7864		2.3462
H12	3.8067	3.2281	1.9577	0.9588	4.8360	4.0532	3.4910	3.5041	4.0544	2.3189	2.3462

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	113.294	C1	C2	H8	110.063
C1	C2	H9	110.096	C2	C1	H5	110.935
C2	C1	H6	110.863	C2	C1	H7	110.800
C2	C3	O4	108.481	C2	C3	H10	109.716
C2	C3	H11	109.752	C3	C2	H8	108.458
C3	C2	H9	107.771	C3	O4	H12	108.991
O4	C3	H10	110.400	O4	C3	H11	110.417
H5	C1	H6	107.887	H5	C1	H7	108.246
H6	C1	H7	107.990	H8	C2	H9	106.931
H10	C3	H11	108.069

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/daug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.790
2	C	0.266
3	C	2.141
4	O	-0.830
5	H	-0.311
6	H	-0.240
7	H	-0.141
8	H	-0.420
9	H	-0.623
10	H	-0.515
11	H	-0.588
12	H	0.469

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

	x	y	z	Total
	0.623	0.969	0.967	1.504
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.142	-0.131	2.019
y	-0.131	-27.400	-0.558
z	2.019	-0.558	-27.008

Traceless
	x	y	z
x	4.062	-0.131	2.019
y	-0.131	-2.325	-0.558
z	2.019	-0.558	-1.737

Polar
3z²-r²	-3.473
x²-y²	4.258
xy	-0.131
xz	2.019
yz	-0.558

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

	x	y	z
x	7.320	0.090	0.067
y	0.090	6.672	-0.009
z	0.067	-0.009	6.281

<r²> (average value of r²) Å²

<r²>	95.583
(<r²>)^1/2	9.777

	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: wB97X-D/daug-cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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