CCCBDB calculation results Page

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

Energy calculated at B3PW91/6-31G**

	hartrees
Energy at 0K	-272.896571
Energy at 298.15K	-272.909872
Nuclear repulsion energy	244.365972

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 B3PW91/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3868	3707	16.89
2	A'	3130	2999	36.64
3	A'	3052	2925	53.54
4	A'	3046	2920	33.89
5	A'	3038	2912	23.03
6	A'	3022	2896	16.17
7	A'	2972	2849	58.33
8	A'	1538	1474	3.82
9	A'	1518	1455	5.41
10	A'	1509	1446	0.49
11	A'	1498	1436	0.72
12	A'	1495	1433	0.13
13	A'	1467	1406	8.47
14	A'	1420	1361	2.63
15	A'	1412	1354	0.53
16	A'	1359	1303	11.33
17	A'	1295	1241	30.46
18	A'	1237	1186	26.91
19	A'	1135	1088	8.05
20	A'	1093	1047	83.66
21	A'	1085	1040	0.64
22	A'	1053	1009	0.53
23	A'	1013	971	17.10
24	A'	907	870	3.98
25	A'	495	474	12.07
26	A'	363	348	0.06
27	A'	313	300	4.51
28	A'	134	128	1.47
29	A"	3123	2994	61.36
30	A"	3103	2974	56.04
31	A"	3080	2952	11.93
32	A"	3055	2928	3.34
33	A"	3003	2878	61.21
34	A"	1508	1445	6.89
35	A"	1337	1281	0.70
36	A"	1323	1268	0.96
37	A"	1302	1248	0.04
38	A"	1240	1188	0.55
39	A"	1193	1144	1.06
40	A"	991	950	1.38
41	A"	863	827	0.00
42	A"	775	743	0.33
43	A"	738	707	4.21
44	A"	276	265	122.44
45	A"	248	238	1.22
46	A"	152	146	1.69
47	A"	99	95	4.31
48	A"	76	73	1.11

Unscaled Zero Point Vibrational Energy (zpe) 36477.6 cm^-1
Scaled (by 0.9584) Zero Point Vibrational Energy (zpe) 34960.1 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 B3PW91/6-31G**

A	B	C
0.52854	0.03804	0.03669

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

Geometric Data calculated at B3PW91/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	1.301	-2.801	0.000
H2	2.191	-3.169	0.000
C3	1.412	-1.388	0.000
H4	1.962	-1.029	0.887
H5	1.962	-1.029	-0.887
C6	0.011	-0.803	0.000
H7	-0.523	-1.185	-0.879
H8	-0.523	-1.185	0.879
C9	0.000	0.725	0.000
H10	0.548	1.097	0.878
H11	0.548	1.097	-0.878
C12	-1.409	1.319	0.000
H13	-1.957	0.948	0.877
H14	-1.957	0.948	-0.877
C15	-1.417	2.846	0.000
H16	-0.906	3.245	0.883
H17	-0.906	3.245	-0.883
H18	-2.437	3.242	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		0.9629	1.4173	2.0888	2.0888	2.3786	2.5910	2.5910	3.7583	4.0661	4.0661	4.9317	5.0439	5.0439	6.2670	6.4966	6.4966	7.1063
H2	0.9629		1.9434	2.3273	2.3273	3.2172	3.4751	3.4751	4.4677	4.6547	4.6547	5.7534	5.9096	5.9096	7.0136	7.1768	7.1768	7.9071
C3	1.4173	1.9434		1.1034	1.1034	1.5186	2.1355	2.1355	2.5415	2.7737	2.7737	3.9100	4.1925	4.1925	5.0921	5.2554	5.2554	6.0216
H4	2.0888	2.3273	1.1034		1.7732	2.1552	3.0529	2.4906	2.7772	2.5536	3.1038	4.2030	4.3896	4.7305	5.2172	5.1472	5.4430	6.1957
H5	2.0888	2.3273	1.1034	1.7732		2.1552	2.4906	3.0529	2.7772	3.1038	2.5536	4.2030	4.7305	4.3896	5.2172	5.4430	5.1472	6.1957
C6	2.3786	3.2172	1.5186	2.1552	2.1552		1.0973	1.0973	1.5277	2.1606	2.1606	2.5533	2.7761	2.7761	3.9180	4.2433	4.2433	4.7283
H7	2.5910	3.4751	2.1355	3.0529	2.4906	1.0973		1.7579	2.1666	3.0727	2.5211	2.7979	3.1125	2.5701	4.2212	4.7830	4.4465	4.9027
H8	2.5910	3.4751	2.1355	2.4906	3.0529	1.0973	1.7579		2.1666	2.5211	3.0727	2.7979	2.5701	3.1125	4.2212	4.4465	4.7830	4.9027
C9	3.7583	4.4677	2.5415	2.7772	2.7772	1.5277	2.1666	2.1666		1.0997	1.0997	1.5290	2.1556	2.1556	2.5507	2.8199	2.8199	3.5040
H10	4.0661	4.6547	2.7737	2.5536	3.1038	2.1606	3.0727	2.5211	1.0997		1.7554	2.1560	2.5090	3.0615	2.7729	2.5937	3.1351	3.7794
H11	4.0661	4.6547	2.7737	3.1038	2.5536	2.1606	2.5211	3.0727	1.0997	1.7554		2.1560	3.0615	2.5090	2.7729	3.1351	2.5937	3.7794
C12	4.9317	5.7534	3.9100	4.2030	4.2030	2.5533	2.7979	2.7979	1.5290	2.1560	2.1560		1.0983	1.0983	1.5264	2.1775	2.1775	2.1807
H13	5.0439	5.9096	4.1925	4.3896	4.7305	2.7761	3.1125	2.5701	2.1556	2.5090	3.0615	1.0983		1.7532	2.1587	2.5256	3.0783	2.5023
H14	5.0439	5.9096	4.1925	4.7305	4.3896	2.7761	2.5701	3.1125	2.1556	3.0615	2.5090	1.0983	1.7532		2.1587	3.0783	2.5256	2.5023
C15	6.2670	7.0136	5.0921	5.2172	5.2172	3.9180	4.2212	4.2212	2.5507	2.7729	2.7729	1.5264	2.1587	2.1587		1.0959	1.0959	1.0947
H16	6.4966	7.1768	5.2554	5.1472	5.4430	4.2433	4.7830	4.4465	2.8199	2.5937	3.1351	2.1775	2.5256	3.0783	1.0959		1.7669	1.7680
H17	6.4966	7.1768	5.2554	5.4430	5.1472	4.2433	4.4465	4.7830	2.8199	3.1351	2.5937	2.1775	3.0783	2.5256	1.0959	1.7669		1.7680
H18	7.1063	7.9071	6.0216	6.1957	6.1957	4.7283	4.9027	4.9027	3.5040	3.7794	3.7794	2.1807	2.5023	2.5023	1.0947	1.7680	1.7680

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	111.313	O1	C3	H5	111.313
O1	C3	C6	108.179	H2	O1	C3	107.949
C3	C6	H7	108.367	C3	C6	H8	108.367
C3	C6	C9	113.082	H4	C3	H5	106.928
H4	C3	C6	109.546	H5	C3	C6	109.546
C6	C9	H10	109.566	C6	C9	H11	109.566
C6	C9	C12	113.295	H7	C6	H8	106.443
H7	C6	C9	110.169	H8	C6	C9	110.169
C9	C12	H13	109.164	C9	C12	H14	109.164
C9	C12	C15	113.188	H10	C9	H11	105.913
H10	C9	C12	109.117	H11	C9	C12	109.117
C12	C15	H16	111.209	C12	C15	H17	111.209
C12	C15	H18	111.544	H13	C12	H14	105.906
H13	C12	C15	109.580	H14	C12	C15	109.580
H16	C15	H17	107.440	H16	C15	H18	107.620
H17	C15	H18	107.620

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G** Charges (e)

Number	Element	Mulliken
1	O	-0.554
2	H	0.318
3	C	0.012
4	H	0.099
5	H	0.099
6	C	-0.244
7	H	0.133
8	H	0.133
9	C	-0.232
10	H	0.117
11	H	0.117
12	C	-0.233
13	H	0.123
14	H	0.123
15	C	-0.390
16	H	0.126
17	H	0.126
18	H	0.127

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

	x	y	z	Total
	1.267	0.704	0.000	1.450
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.167	-4.044	0.000
y	-4.044	-42.204	0.000
z	0.000	0.000	-39.179

Traceless
	x	y	z
x	6.525	-4.044	0.000
y	-4.044	-5.531	0.000
z	0.000	0.000	-0.994

Polar
3z²-r²	-1.987
x²-y²	8.037
xy	-4.044
xz	0.000
yz	0.000

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

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	301.294
(<r²>)^1/2	17.358

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

using model chemistry: B3PW91/6-31G**

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: B3PW91/6-31G**

States and conformations

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