CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS	¹A^'

Energy calculated at B1B95/CEP-31G*

	hartrees
Energy at 0K	-51.350600
Energy at 298.15K	-51.363779
Nuclear repulsion energy	140.764395

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 B1B95/CEP-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3870	3704	20.71
2	A'	3148	3013	51.44
3	A'	3081	2950	49.40
4	A'	3068	2937	26.43
5	A'	3065	2934	50.84
6	A'	3053	2922	24.17
7	A'	3011	2882	72.39
8	A'	1519	1454	5.29
9	A'	1502	1438	10.29
10	A'	1494	1430	0.78
11	A'	1483	1420	0.84
12	A'	1479	1416	0.23
13	A'	1458	1395	7.22
14	A'	1412	1352	2.40
15	A'	1397	1338	3.78
16	A'	1337	1279	12.81
17	A'	1276	1221	45.36
18	A'	1224	1172	14.87
19	A'	1126	1078	15.96
20	A'	1096	1049	79.45
21	A'	1088	1041	0.20
22	A'	1057	1011	0.91
23	A'	1016	972	10.80
24	A'	900	862	6.09
25	A'	478	457	12.94
26	A'	352	337	0.08
27	A'	300	287	4.86
28	A'	126	121	1.68
29	A"	3150	3015	131.24
30	A"	3140	3006	42.75
31	A"	3116	2983	13.53
32	A"	3087	2955	2.70
33	A"	3048	2918	64.04
34	A"	1492	1428	9.35
35	A"	1316	1260	0.51
36	A"	1307	1251	1.48
37	A"	1279	1224	0.00
38	A"	1218	1166	1.29
39	A"	1151	1101	0.71
40	A"	972	931	1.64
41	A"	835	799	0.09
42	A"	752	720	0.07
43	A"	713	682	7.86
44	A"	311	298	138.73
45	A"	241	231	0.24
46	A"	145	139	1.71
47	A"	96	92	4.32
48	A"	74	71	1.50

Unscaled Zero Point Vibrational Energy (zpe) 36428.8 cm^-1
Scaled (by 0.9572) Zero Point Vibrational Energy (zpe) 34869.7 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 B1B95/CEP-31G*

A	B	C
0.51890	0.03769	0.03634

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

Geometric Data calculated at B1B95/CEP-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	1.306	-2.820	0.000
H2	2.204	-3.182	0.000
C3	1.409	-1.396	0.000
H4	1.958	-1.038	0.895
H5	1.958	-1.038	-0.895
C6	-0.005	-0.813	0.000
H7	-0.541	-1.192	-0.886
H8	-0.541	-1.192	0.886
C9	0.000	0.726	0.000
H10	0.551	1.096	0.884
H11	0.551	1.096	-0.884
C12	-1.417	1.329	0.000
H13	-1.969	0.963	0.884
H14	-1.969	0.963	-0.884
C15	-1.400	2.868	0.000
H16	-0.877	3.258	0.890
H17	-0.877	3.258	-0.890
H18	-2.420	3.286	0.000

Atom - Atom Distances (Å)

	O1	H2	C3	H4	H5	C6	H7	H8	C9	H10	H11	C12	H13	H14	C15	H16	H17	H18
O1		0.9683	1.4274	2.0977	2.0977	2.3972	2.6169	2.6169	3.7790	4.0849	4.0849	4.9627	5.0808	5.0808	6.2992	6.5185	6.5185	7.1528
H2	0.9683		1.9546	2.3359	2.3359	3.2392	3.5047	3.5047	4.4869	4.6707	4.6707	5.7847	5.9475	5.9475	7.0426	7.1938	7.1938	7.9507
C3	1.4274	1.9546		1.1091	1.1091	1.5301	2.1524	2.1524	2.5479	2.7802	2.7802	3.9264	4.2141	4.2141	5.1070	5.2607	5.2607	6.0487
H4	2.0977	2.3359	1.1091		1.7896	2.1696	3.0732	2.5045	2.7839	2.5566	3.1145	4.2190	4.4077	4.7529	5.2291	5.1471	5.4476	6.2185
H5	2.0977	2.3359	1.1091	1.7896		2.1696	2.5045	3.0732	2.7839	3.1145	2.5566	4.2190	4.7529	4.4077	5.2291	5.4476	5.1471	6.2185
C6	2.3972	3.2392	1.5301	2.1696	2.1696		1.1030	1.1030	1.5392	2.1761	2.1761	2.5655	2.7911	2.7911	3.9368	4.2568	4.2568	4.7572
H7	2.6169	3.5047	2.1524	3.0732	2.5045	1.1030		1.7726	2.1813	3.0923	2.5355	2.8120	3.1326	2.5847	4.2438	4.8025	4.4621	4.9361
H8	2.6169	3.5047	2.1524	2.5045	3.0732	1.1030	1.7726		2.1813	2.5355	3.0923	2.8120	2.5847	3.1326	4.2438	4.4621	4.8025	4.9361
C9	3.7790	4.4869	2.5479	2.7839	2.7839	1.5392	2.1813	2.1813		1.1055	1.1055	1.5401	2.1708	2.1708	2.5591	2.8227	2.8227	3.5225
H10	4.0849	4.6707	2.7802	2.5566	3.1145	2.1761	3.0923	2.5355	1.1055		1.7678	2.1705	2.5236	3.0809	2.7803	2.5905	3.1394	3.7954
H11	4.0849	4.6707	2.7802	3.1145	2.5566	2.1761	2.5355	3.0923	1.1055	1.7678		2.1705	3.0809	2.5236	2.7803	3.1394	2.5905	3.7954
C12	4.9627	5.7847	3.9264	4.2190	4.2190	2.5655	2.8120	2.8120	1.5401	2.1705	2.1705		1.1039	1.1039	1.5397	2.1917	2.1917	2.1988
H13	5.0808	5.9475	4.2141	4.4077	4.7529	2.7911	3.1326	2.5847	2.1708	2.5236	3.0809	1.1039		1.7671	2.1760	2.5413	3.0988	2.5258
H14	5.0808	5.9475	4.2141	4.7529	4.4077	2.7911	2.5847	3.1326	2.1708	3.0809	2.5236	1.1039	1.7671		2.1760	3.0988	2.5413	2.5258
C15	6.2992	7.0426	5.1070	5.2291	5.2291	3.9368	4.2438	4.2438	2.5591	2.7803	2.7803	1.5397	2.1760	2.1760		1.1032	1.1032	1.1021
H16	6.5185	7.1938	5.2607	5.1471	5.4476	4.2568	4.8025	4.4621	2.8227	2.5905	3.1394	2.1917	2.5413	3.0988	1.1032		1.7793	1.7818
H17	6.5185	7.1938	5.2607	5.4476	5.1471	4.2568	4.4621	4.8025	2.8227	3.1394	2.5905	2.1917	3.0988	2.5413	1.1032	1.7793		1.7818
H18	7.1528	7.9507	6.0487	6.2185	6.2185	4.7572	4.9361	4.9361	3.5225	3.7954	3.7954	2.1988	2.5258	2.5258	1.1021	1.7818	1.7818

picture of 1-Pentanol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	H4	110.959	O1	C3	H5	110.959
O1	C3	C6	108.249	H2	O1	C3	107.809
C3	C6	H7	108.569	C3	C6	H8	108.569
C3	C6	C9	112.216	H4	C3	H5	107.565
H4	C3	C6	109.549	H5	C3	C6	109.549
C6	C9	H10	109.649	C6	C9	H11	109.649
C6	C9	C12	112.844	H7	C6	H8	106.940
H7	C6	C9	110.192	H8	C6	C9	110.192
C9	C12	H13	109.267	C9	C12	H14	109.267
C9	C12	C15	112.394	H10	C9	H11	106.176
H10	C9	C12	109.151	H11	C9	C12	109.151
C12	C15	H16	110.979	C12	C15	H17	110.979
C12	C15	H18	111.610	H13	C12	H14	106.330
H13	C12	C15	109.698	H14	C12	C15	109.698
H16	C15	H17	107.503	H16	C15	H18	107.797
H17	C15	H18	107.797

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/CEP-31G* Charges (e)

Number	Element	Mulliken
1	O	-0.435
2	H	0.378
3	C	-0.216
4	H	0.110
5	H	0.110
6	C	-0.144
7	H	0.124
8	H	0.124
9	C	-0.357
10	H	0.111
11	H	0.111
12	C	-0.172
13	H	0.113
14	H	0.113
15	C	-0.388
16	H	0.125
17	H	0.125
18	H	0.170

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

	x	y	z	Total
	1.366	0.867	0.000	1.618
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.589	-3.954	0.000
y	-3.954	-43.187	0.000
z	0.000	0.000	-38.370

Traceless
	x	y	z
x	7.189	-3.954	0.000
y	-3.954	-7.207	0.000
z	0.000	0.000	0.017

Polar
3z²-r²	0.035
x²-y²	9.597
xy	-3.954
xz	0.000
yz	0.000

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

	x	y	z
x	8.553	-1.302	0.000
y	-1.302	9.822	0.000
z	0.000	0.000	7.048

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C₅H₁₂O (1-Pentanol)

using model chemistry: B1B95/CEP-31G*

States and conformations

	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 C5H12O (1-Pentanol)

using model chemistry: B1B95/CEP-31G*

States and conformations

All results from a given calculation for C₅H₁₂O (1-Pentanol)