CCCBDB calculation results Page

using model chemistry: B3LYPultrafine/6-31+G**

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 B3LYPultrafine/6-31+G**

Rotational Constants (cm^-1) from geometry optimized at B3LYPultrafine/6-31+G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3LYPultrafine/6-31+G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3LYPultrafine/6-31+G**

	hartrees
Energy at 0K	-194.375073
Energy at 298.15K
HF Energy	-194.375073
Nuclear repulsion energy	132.064228

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 B3LYPultrafine/6-31+G**

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	3841	3698	28.87	108.78	0.27	0.42
2	A	3126	3010	26.07	41.64	0.74	0.85
3	A	3099	2984	53.10	63.94	0.57	0.72
4	A	3070	2955	25.32	86.21	0.74	0.85
5	A	3036	2923	15.64	250.76	0.01	0.01
6	A	3034	2921	80.36	30.03	0.73	0.84
7	A	3015	2903	31.31	105.75	0.71	0.83
8	A	2982	2871	67.83	115.55	0.11	0.20
9	A	1523	1466	2.91	4.87	0.75	0.86
10	A	1514	1457	8.86	4.44	0.75	0.85
11	A	1500	1444	9.28	11.37	0.75	0.86
12	A	1483	1428	2.77	11.08	0.72	0.84
13	A	1444	1391	6.46	1.79	0.17	0.29
14	A	1416	1363	3.37	0.87	0.74	0.85
15	A	1380	1329	2.13	0.97	0.73	0.85
16	A	1320	1271	14.84	9.71	0.73	0.85
17	A	1270	1223	0.22	5.33	0.74	0.85
18	A	1236	1190	41.71	3.09	0.55	0.71
19	A	1159	1115	5.86	0.81	0.11	0.20
20	A	1112	1071	9.09	4.51	0.53	0.70
21	A	1062	1023	48.91	3.90	0.60	0.75
22	A	983	946	53.94	4.49	0.72	0.84
23	A	926	892	2.86	0.55	0.75	0.86
24	A	861	829	1.65	10.42	0.15	0.26
25	A	774	745	1.04	0.49	0.47	0.64
26	A	476	458	9.20	0.26	0.55	0.71
27	A	326	314	9.27	0.42	0.32	0.48
28	A	253	243	127.16	1.68	0.75	0.86
29	A	221	213	2.06	0.04	0.55	0.71
30	A	141	136	9.86	0.12	0.75	0.85

Unscaled Zero Point Vibrational Energy (zpe) 23791.4 cm^-1
Scaled (by 0.9627) Zero Point Vibrational Energy (zpe) 22904.0 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 B3LYPultrafine/6-31+G**

A	B	C
0.48042	0.16803	0.14242

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

Geometric Data calculated at B3LYPultrafine/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.554	-0.515	0.128
C2	-0.635	0.638	-0.292
C3	0.768	0.546	0.295
O4	1.397	-0.635	-0.215
H5	-2.548	-0.408	-0.319
H6	-1.679	-0.542	1.218
H7	-1.140	-1.477	-0.187
H8	-0.550	0.671	-1.385
H9	-1.068	1.598	0.021
H10	0.712	0.505	1.395
H11	1.348	1.439	0.017
H12	2.276	-0.720	0.174

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5326	2.5578	2.9735	1.0953	1.0970	1.0935	2.1688	2.1705	2.7889	3.4996	3.8357
C2	1.5326		1.5238	2.3996	2.1798	2.1821	2.1765	1.0974	1.0982	2.1628	2.1609	3.2464
C3	2.5578	1.5238		1.4322	3.5042	2.8326	2.8216	2.1394	2.1333	1.1016	1.1003	1.9732
O4	2.9735	2.3996	1.4322		3.9530	3.3952	2.6731	2.6204	3.3343	2.0882	2.0870	0.9650
H5	1.0953	2.1798	3.5042	3.9530		1.7703	1.7729	2.5081	2.5156	3.7943	4.3240	4.8591
H6	1.0970	2.1821	2.8326	3.3952	1.7703		1.7709	3.0859	2.5273	2.6167	3.8117	4.0947
H7	1.0935	2.1765	2.8216	2.6731	1.7729	1.7709		2.5290	3.0824	3.1394	3.8376	3.5171
H8	2.1688	1.0974	2.1394	2.6204	2.5081	3.0859	2.5290		1.7622	3.0577	2.4817	3.5149
H9	2.1705	1.0982	2.1333	3.3343	2.5156	2.5273	3.0824	1.7622		2.5000	2.4208	4.0718
H10	2.7889	2.1628	1.1016	2.0882	3.7943	2.6167	3.1394	3.0577	2.5000		1.7815	2.3319
H11	3.4996	2.1609	1.1003	2.0870	4.3240	3.8117	3.8376	2.4817	2.4208	1.7815		2.3553
H12	3.8357	3.2464	1.9732	0.9650	4.8591	4.0947	3.5171	3.5149	4.0718	2.3319	2.3553

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	113.624	C1	C2	H8	110.006
C1	C2	H9	110.088	C2	C1	H5	110.995
C2	C1	H6	111.083	C2	C1	H7	110.842
C2	C3	O4	108.498	C2	C3	H10	109.891
C2	C3	H11	109.817	C3	C2	H8	108.311
C3	C2	H9	107.799	C3	O4	H12	109.242
O4	C3	H10	110.319	O4	C3	H11	110.305
H5	C1	H6	107.712	H5	C1	H7	108.188
H6	C1	H7	107.885	H8	C2	H9	106.757
H10	C3	H11	108.007

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.491
2	C	-0.169
3	C	-0.118
4	O	-0.542
5	H	0.141
6	H	0.138
7	H	0.172
8	H	0.152
9	H	0.136
10	H	0.118
11	H	0.119
12	H	0.345

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

	x	y	z	Total
	0.676	1.087	1.074	1.671
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.153	-0.021	2.207
y	-0.021	-27.807	-0.626
z	2.207	-0.626	-27.394

Traceless
	x	y	z
x	4.447	-0.021	2.207
y	-0.021	-2.534	-0.626
z	2.207	-0.626	-1.914

Polar
3z²-r²	-3.827
x²-y²	4.654
xy	-0.021
xz	2.207
yz	-0.626

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

	x	y	z
x	6.727	0.052	0.071
y	0.052	6.113	-0.012
z	0.071	-0.012	5.781

<r²> (average value of r²) Å²

<r²>	96.486
(<r²>)^1/2	9.823

	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: B3LYPultrafine/6-31+G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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