CCCBDB calculation results Page

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

Energy calculated at B97D3/6-31G*

	hartrees
Energy at 0K	-272.802762
Energy at 298.15K	-272.815929
HF Energy	-272.802762
Nuclear repulsion energy

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 B97D3/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3673	3601	5.10
2	A'	3059	2999	49.90
3	A'	2988	2930	69.59
4	A'	2982	2924	41.32
5	A'	2972	2914	28.00
6	A'	2957	2899	17.65
7	A'	2903	2847	67.01
8	A'	1528	1498	3.76
9	A'	1513	1483	3.49
10	A'	1503	1473	0.61
11	A'	1492	1462	0.53
12	A'	1488	1458	0.10
13	A'	1448	1420	11.10
14	A'	1409	1382	1.30
15	A'	1394	1366	0.17
16	A'	1349	1323	11.71
17	A'	1289	1263	20.31
18	A'	1228	1204	32.13
19	A'	1113	1091	2.09
20	A'	1057	1037	0.29
21	A'	1044	1023	80.09
22	A'	1022	1002	9.80
23	A'	989	969	17.52
24	A'	889	872	3.70
25	A'	490	480	12.22
26	A'	360	353	0.07
27	A'	310	304	4.51
28	A'	132	129	1.40
29	A"	3054	2994	91.67
30	A"	3036	2977	64.62
31	A"	3010	2951	12.93
32	A"	2986	2927	3.47
33	A"	2928	2871	73.24
34	A"	1503	1473	5.75
35	A"	1328	1302	0.55
36	A"	1314	1289	1.06
37	A"	1289	1263	0.16
38	A"	1226	1202	0.22
39	A"	1177	1154	1.00
40	A"	985	966	1.30
41	A"	857	840	0.01
42	A"	770	755	0.39
43	A"	732	718	3.29
44	A"	273	268	116.81
45	A"	246	241	1.17
46	A"	146	143	1.81
47	A"	88	86	3.78
48	A"	70	69	1.46

Unscaled Zero Point Vibrational Energy (zpe) 35798.4 cm^-1
Scaled (by 0.9804) Zero Point Vibrational Energy (zpe) 35096.8 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 B97D3/6-31G*

A	B	C
0.52204	0.03771	0.03637

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

Geometric Data calculated at B97D3/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	1.307	-2.819	0.000
H2	2.212	-3.175	0.000
C3	1.416	-1.392	0.000
H4	1.968	-1.031	0.892
H5	1.968	-1.031	-0.892
C6	0.007	-0.807	0.000
H7	-0.530	-1.187	-0.884
H8	-0.530	-1.187	0.884
C9	0.000	0.728	0.000
H10	0.550	1.101	0.882
H11	0.550	1.101	-0.882
C12	-1.416	1.325	0.000
H13	-1.964	0.953	0.882
H14	-1.964	0.953	-0.882
C15	-1.418	2.859	0.000
H16	-0.902	3.255	0.888
H17	-0.902	3.255	-0.888
H18	-2.443	3.261	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		0.9726	1.4313	2.1041	2.1041	2.3953	2.6110	2.6110	3.7799	4.0880	4.0880	4.9577	5.0697	5.0697	6.2977	6.5231	6.5231	7.1423
H2	0.9726		1.9530	2.3348	2.3348	3.2359	3.5003	3.5003	4.4865	4.6715	4.6715	5.7799	5.9378	5.9378	7.0419	7.1990	7.1990	7.9423
C3	1.4313	1.9530		1.1087	1.1087	1.5258	2.1474	2.1474	2.5493	2.7821	2.7821	3.9239	4.2074	4.2074	5.1089	5.2677	5.2677	6.0441
H4	2.1041	2.3348	1.1087		1.7833	2.1658	3.0687	2.5030	2.7862	2.5603	3.1149	4.2182	4.4045	4.7480	5.2340	5.1577	5.4562	6.2181
H5	2.1041	2.3348	1.1087	1.7833		2.1658	2.5030	3.0687	2.7862	3.1149	2.5603	4.2182	4.7480	4.4045	5.2340	5.4562	5.1577	6.2181
C6	2.3953	3.2359	1.5258	2.1658	2.1658		1.1020	1.1020	1.5349	2.1705	2.1705	2.5625	2.7856	2.7856	3.9329	4.2554	4.2554	4.7478
H7	2.6110	3.5003	2.1474	3.0687	2.5030	1.1020		1.7675	2.1750	3.0854	2.5299	2.8061	3.1229	2.5761	4.2356	4.7966	4.4573	4.9213
H8	2.6110	3.5003	2.1474	2.5030	3.0687	1.1020	1.7675		2.1750	2.5299	3.0854	2.8061	2.5761	3.1229	4.2356	4.4573	4.7966	4.9213
C9	3.7799	4.4865	2.5493	2.7862	2.7862	1.5349	2.1750	2.1750		1.1044	1.1044	1.5361	2.1649	2.1649	2.5596	2.8257	2.8257	3.5183
H10	4.0880	4.6715	2.7821	2.5603	3.1149	2.1705	3.0854	2.5299	1.1044		1.7648	2.1661	2.5187	3.0750	2.7829	2.5975	3.1435	3.7945
H11	4.0880	4.6715	2.7821	3.1149	2.5603	2.1705	2.5299	3.0854	1.1044	1.7648		2.1661	3.0750	2.5187	2.7829	3.1435	2.5975	3.7945
C12	4.9577	5.7799	3.9239	4.2182	4.2182	2.5625	2.8061	2.8061	1.5361	2.1661	2.1661		1.1032	1.1032	1.5341	2.1858	2.1858	2.1913
H13	5.0697	5.9378	4.2074	4.4045	4.7480	2.7856	3.1229	2.5761	2.1649	2.5187	3.0750	1.1032		1.7633	2.1700	2.5355	3.0921	2.5162
H14	5.0697	5.9378	4.2074	4.7480	4.4045	2.7856	2.5761	3.1229	2.1649	3.0750	2.5187	1.1032	1.7633		2.1700	3.0921	2.5355	2.5162
C15	6.2977	7.0419	5.1089	5.2340	5.2340	3.9329	4.2356	4.2356	2.5596	2.7829	2.7829	1.5341	2.1700	2.1700		1.1012	1.1012	1.1001
H16	6.5231	7.1990	5.2677	5.1577	5.4562	4.2554	4.7966	4.4573	2.8257	2.5975	3.1435	2.1858	2.5355	3.0921	1.1012		1.7763	1.7786
H17	6.5231	7.1990	5.2677	5.4562	5.1577	4.2554	4.4573	4.7966	2.8257	3.1435	2.5975	2.1858	3.0921	2.5355	1.1012	1.7763		1.7786
H18	7.1423	7.9423	6.0441	6.2181	6.2181	4.7478	4.9213	4.9213	3.5183	3.7945	3.7945	2.1913	2.5162	2.5162	1.1001	1.7786	1.7786

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	111.107	O1	C3	H5	111.107
O1	C3	C6	108.364	H2	O1	C3	107.458
C3	C6	H7	108.441	C3	C6	H8	108.441
C3	C6	C9	113.095	H4	C3	H5	107.021
H4	C3	C6	109.614	H5	C3	C6	109.614
C6	C9	H10	109.512	C6	C9	H11	109.512
C6	C9	C12	113.325	H7	C6	H8	106.583
H7	C6	C9	110.027	H8	C6	C9	110.027
C9	C12	H13	109.090	C9	C12	H14	109.090
C9	C12	C15	113.149	H10	C9	H11	106.004
H10	C9	C12	109.112	H11	C9	C12	109.112
C12	C15	H16	111.014	C12	C15	H17	111.014
C12	C15	H18	111.641	H13	C12	H14	106.030
H13	C12	C15	109.616	H14	C12	C15	109.616
H16	C15	H17	107.503	H16	C15	H18	107.743
H17	C15	H18	107.743

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31G* Charges (e)

Number	Element	Mulliken
1	O	-0.604
2	H	0.385
3	C	-0.045
4	H	0.118
5	H	0.118
6	C	-0.270
7	H	0.148
8	H	0.148
9	C	-0.265
10	H	0.132
11	H	0.132
12	C	-0.256
13	H	0.138
14	H	0.138
15	C	-0.454
16	H	0.146
17	H	0.146
18	H	0.147

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

	x	y	z	Total
	1.237	0.714	0.000	1.429
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.389	-3.929	0.000
y	-3.929	-42.585	0.000
z	0.000	0.000	-39.278

Traceless
	x	y	z
x	6.542	-3.929	0.000
y	-3.929	-5.752	0.000
z	0.000	0.000	-0.791

Polar
3z²-r²	-1.581
x²-y²	8.196
xy	-3.929
xz	0.000
yz	0.000

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

	x	y	z
x	8.928	-1.227	0.000
y	-1.227	10.015	0.000
z	0.000	0.000	7.680

<r²> (average value of r²) Å²

<r²>	303.861
(<r²>)^1/2	17.432

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

using model chemistry: B97D3/6-31G*

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: B97D3/6-31G*

States and conformations

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