CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/aug-cc-pVDZ

	hartrees
Energy at 0K	-272.951030
Energy at 298.15K	-272.964343
Nuclear repulsion energy	244.558580

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 mPW1PW91/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3895	3732	32.69
2	A'	3134	3004	37.88
3	A'	3057	2930	62.52
4	A'	3047	2920	46.86
5	A'	3046	2919	9.87
6	A'	3030	2904	19.67
7	A'	3005	2879	48.95
8	A'	1506	1443	4.21
9	A'	1491	1429	7.23
10	A'	1482	1420	0.15
11	A'	1472	1411	0.94
12	A'	1469	1408	0.30
13	A'	1446	1385	5.55
14	A'	1402	1344	0.92
15	A'	1394	1336	4.10
16	A'	1346	1289	11.11
17	A'	1284	1231	31.18
18	A'	1231	1180	12.26
19	A'	1131	1083	6.06
20	A'	1095	1049	0.78
21	A'	1088	1042	94.34
22	A'	1060	1016	9.07
23	A'	1020	978	5.77
24	A'	908	870	4.18
25	A'	497	476	11.81
26	A'	365	350	0.05
27	A'	315	302	4.40
28	A'	135	129	1.45
29	A"	3125	2995	72.47
30	A"	3110	2980	51.77
31	A"	3088	2959	7.06
32	A"	3062	2934	2.60
33	A"	3042	2915	35.85
34	A"	1477	1416	7.52
35	A"	1323	1268	0.69
36	A"	1311	1257	0.63
37	A"	1290	1236	0.00
38	A"	1228	1177	0.24
39	A"	1180	1131	0.60
40	A"	980	939	0.67
41	A"	856	820	0.02
42	A"	768	736	0.17
43	A"	730	699	3.27
44	A"	282	270	107.32
45	A"	245	235	0.45
46	A"	146	140	1.77
47	A"	92	89	4.51
48	A"	74	71	1.95

Unscaled Zero Point Vibrational Energy (zpe) 36378.3 cm^-1
Scaled (by 0.9583) Zero Point Vibrational Energy (zpe) 34861.4 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 mPW1PW91/aug-cc-pVDZ

A	B	C
0.52895	0.03816	0.03681

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

Geometric Data calculated at mPW1PW91/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	1.303	-2.799	0.000
H2	2.186	-3.175	0.000
C3	1.407	-1.381	0.000
H4	1.958	-1.033	0.890
H5	1.958	-1.033	-0.890
C6	0.008	-0.801	0.000
H7	-0.529	-1.180	-0.882
H8	-0.529	-1.180	0.882
C9	0.000	0.724	0.000
H10	0.548	1.096	0.880
H11	0.548	1.096	-0.880
C12	-1.405	1.317	0.000
H13	-1.953	0.945	0.879
H14	-1.953	0.945	-0.879
C15	-1.413	2.840	0.000
H16	-0.901	3.239	0.887
H17	-0.901	3.239	-0.887
H18	-2.437	3.235	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		0.9598	1.4216	2.0832	2.0832	2.3811	2.5985	2.5985	3.7560	4.0637	4.0637	4.9268	5.0393	5.0393	6.2589	6.4885	6.4885	7.0991
H2	0.9598		1.9561	2.3311	2.3311	3.2221	3.4822	3.4822	4.4700	4.6582	4.6582	5.7510	5.9062	5.9062	7.0097	7.1735	7.1735	7.9034
C3	1.4216	1.9561		1.1034	1.1034	1.5144	2.1363	2.1363	2.5316	2.7652	2.7652	3.8968	4.1800	4.1800	5.0763	5.2399	5.2399	6.0068
H4	2.0832	2.3311	1.1034		1.7809	2.1560	3.0568	2.4907	2.7770	2.5532	3.1069	4.1979	4.3826	4.7263	5.2110	5.1403	5.4388	6.1904
H5	2.0832	2.3311	1.1034	1.7809		2.1560	2.4907	3.0568	2.7770	3.1069	2.5532	4.1979	4.7263	4.3826	5.2110	5.4388	5.1403	6.1904
C6	2.3811	3.2221	1.5144	2.1560	2.1560		1.0998	1.0998	1.5247	2.1597	2.1597	2.5458	2.7690	2.7690	3.9083	4.2347	4.2347	4.7187
H7	2.5985	3.4822	2.1363	3.0568	2.4907	1.0998		1.7634	2.1641	3.0734	2.5184	2.7896	3.1061	2.5589	4.2099	4.7747	4.4351	4.8905
H8	2.5985	3.4822	2.1363	2.4907	3.0568	1.0998	1.7634		2.1641	2.5184	3.0734	2.7896	2.5589	3.1061	4.2099	4.4351	4.7747	4.8905
C9	3.7560	4.4700	2.5316	2.7770	2.7770	1.5247	2.1641	2.1641		1.1016	1.1016	1.5251	2.1531	2.1531	2.5446	2.8150	2.8150	3.4993
H10	4.0637	4.6582	2.7652	2.5532	3.1069	2.1597	3.0734	2.5184	1.1016		1.7600	2.1539	2.5060	3.0616	2.7683	2.5872	3.1329	3.7765
H11	4.0637	4.6582	2.7652	3.1069	2.5532	2.1597	2.5184	3.0734	1.1016	1.7600		2.1539	3.0616	2.5060	2.7683	3.1329	2.5872	3.7765
C12	4.9268	5.7510	3.8968	4.1979	4.1979	2.5458	2.7896	2.7896	1.5251	2.1539	2.1539		1.1003	1.1003	1.5232	2.1760	2.1760	2.1782
H13	5.0393	5.9062	4.1800	4.3826	4.7263	2.7690	3.1061	2.5589	2.1531	2.5060	3.0616	1.1003		1.7578	2.1572	2.5233	3.0797	2.5001
H14	5.0393	5.9062	4.1800	4.7263	4.3826	2.7690	2.5589	3.1061	2.1531	3.0616	2.5060	1.1003	1.7578		2.1572	3.0797	2.5233	2.5001
C15	6.2589	7.0097	5.0763	5.2110	5.2110	3.9083	4.2099	4.2099	2.5446	2.7683	2.7683	1.5232	2.1572	2.1572		1.0989	1.0989	1.0972
H16	6.4885	7.1735	5.2399	5.1403	5.4388	4.2347	4.7747	4.4351	2.8150	2.5872	3.1329	2.1760	2.5233	3.0797	1.0989		1.7735	1.7731
H17	6.4885	7.1735	5.2399	5.4388	5.1403	4.2347	4.4351	4.7747	2.8150	3.1329	2.5872	2.1760	3.0797	2.5233	1.0989	1.7735		1.7731
H18	7.0991	7.9034	6.0068	6.1904	6.1904	4.7187	4.8905	4.8905	3.4993	3.7765	3.7765	2.1782	2.5001	2.5001	1.0972	1.7731	1.7731

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	110.545	O1	C3	H5	110.545
O1	C3	C6	108.345	H2	O1	C3	108.905
C3	C6	H7	108.570	C3	C6	H8	108.570
C3	C6	C9	112.825	H4	C3	H5	107.612
H4	C3	C6	109.897	H5	C3	C6	109.897
C6	C9	H10	109.586	C6	C9	H11	109.586
C6	C9	C12	113.181	H7	C6	H8	106.592
H7	C6	C9	110.037	H8	C6	C9	110.037
C9	C12	H13	109.120	C9	C12	H14	109.120
C9	C12	C15	113.184	H10	C9	H11	106.028
H10	C9	C12	109.104	H11	C9	C12	109.104
C12	C15	H16	111.138	C12	C15	H17	111.138
C12	C15	H18	111.422	H13	C12	H14	106.022
H13	C12	C15	109.571	H14	C12	C15	109.571
H16	C15	H17	107.595	H16	C15	H18	107.683
H17	C15	H18	107.683

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	O	-0.543
2	H	0.129
3	C	1.090
4	H	-0.286
5	H	-0.286
6	C	0.421
7	H	-0.248
8	H	-0.248
9	C	0.551
10	H	-0.339
11	H	-0.339
12	C	0.615
13	H	-0.288
14	H	-0.288
15	C	0.429
16	H	-0.124
17	H	-0.124
18	H	-0.122

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

	x	y	z	Total
	1.164	0.853	0.000	1.443
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.280	-3.738	0.000
y	-3.738	-44.142	0.000
z	0.000	0.000	-39.764

Traceless
	x	y	z
x	6.673	-3.738	0.000
y	-3.738	-6.620	0.000
z	0.000	0.000	-0.053

Polar
3z²-r²	-0.106
x²-y²	8.862
xy	-3.738
xz	0.000
yz	0.000

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

	x	y	z
x	10.446	-1.229	0.000
y	-1.229	11.893	0.000
z	0.000	0.000	8.969

<r²> (average value of r²) Å²

<r²>	301.243
(<r²>)^1/2	17.356

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

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: mPW1PW91/aug-cc-pVDZ

States and conformations

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