CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C1	¹A

Energy calculated at B1B95/6-31G**

	hartrees
Energy at 0K	-272.844153
Energy at 298.15K	-272.857509
Nuclear repulsion energy	255.327563

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 B1B95/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3860	3686	10.16
2	A	3155	3012	25.09
3	A	3144	3002	32.82
4	A	3139	2997	55.01
5	A	3133	2991	29.50
6	A	3111	2970	32.82
7	A	3085	2946	2.10
8	A	3060	2922	46.45
9	A	3057	2918	27.00
10	A	3055	2917	25.09
11	A	3046	2909	5.79
12	A	2975	2841	57.84
13	A	1517	1449	4.59
14	A	1508	1439	1.51
15	A	1507	1439	6.41
16	A	1502	1434	3.95
17	A	1497	1430	3.00
18	A	1489	1421	0.35
19	A	1435	1370	18.77
20	A	1420	1356	1.49
21	A	1415	1351	27.52
22	A	1391	1328	5.72
23	A	1379	1316	2.98
24	A	1325	1265	0.60
25	A	1307	1248	25.67
26	A	1282	1224	5.08
27	A	1245	1188	14.78
28	A	1187	1133	14.99
29	A	1160	1108	35.12
30	A	1106	1056	1.34
31	A	1104	1054	55.53
32	A	1060	1012	2.28
33	A	1006	960	5.12
34	A	968	924	5.65
35	A	922	880	18.68
36	A	876	836	0.82
37	A	845	807	0.28
38	A	747	713	3.27
39	A	484	462	8.57
40	A	442	422	0.94
41	A	409	390	10.27
42	A	310	296	15.22
43	A	302	288	102.88
44	A	259	248	0.23
45	A	240	230	0.38
46	A	173	165	1.48
47	A	114	109	0.01
48	A	80	76	0.49

Unscaled Zero Point Vibrational Energy (zpe) 36413.1 cm^-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 34767.2 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 B1B95/6-31G**

A	B	C
0.23474	0.05807	0.05005

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

Geometric Data calculated at B1B95/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.518	1.287	0.205
H2	-0.852	2.088	-0.124
H3	-2.524	1.535	-0.149
H4	-1.536	1.273	1.298
O5	-1.975	-1.088	0.084
H6	-2.857	-0.836	-0.206
C7	-1.077	-0.068	-0.328
H8	-1.040	-0.020	-1.429
C9	0.294	-0.496	0.175
H10	0.264	-0.527	1.270
C11	2.803	-0.151	0.140
H12	3.617	0.491	-0.205
H13	2.869	-0.213	1.230
H14	2.979	-1.154	-0.257
C15	1.446	0.382	-0.298
H16	1.419	0.460	-1.391
H17	1.319	1.402	0.083
H18	0.455	-1.527	-0.159

Atom - Atom Distances (Å)

	C1	H2	H3	H4	O5	H6	C7	H8	C9	H10	C11	H12	H13	H14	C15	H16	H17	H18
C1		1.0925	1.0947	1.0932	2.4216	2.5429	1.5211	2.1466	2.5423	2.7573	4.5551	5.2129	4.7487	5.1382	3.1395	3.4434	2.8422	3.4558
H2	1.0925		1.7612	1.7758	3.3752	3.5461	2.1771	2.4868	2.8424	3.1666	4.2948	4.7467	4.5800	5.0210	2.8670	3.0681	2.2863	3.8440
H3	1.0947	1.7612		1.7713	2.6904	2.3948	2.1670	2.5023	3.4886	3.7472	5.5954	6.2296	5.8348	6.1263	4.1365	4.2713	3.8523	4.2720
H4	1.0932	1.7758	1.7713		2.6907	2.9070	2.1565	3.0586	2.7820	2.5460	4.7117	5.4248	4.6497	5.3571	3.4973	4.0772	3.1058	3.7315
O5	2.4216	3.3752	2.6904	2.6907		0.9626	1.4202	2.0747	2.3461	2.5953	4.8695	5.8178	5.0536	4.9659	3.7425	4.0110	4.1288	2.4806
H6	2.5429	3.5461	2.3948	2.9070	0.9626		1.9427	2.3376	3.1919	3.4667	5.7123	6.6089	5.9360	5.8452	4.4728	4.6224	4.7464	3.3836
C7	1.5211	2.1771	2.1670	2.1565	1.4202	1.9427		1.1031	1.5212	2.1361	3.9092	4.7288	4.2447	4.1996	2.5625	2.7635	2.8403	2.1221
H8	2.1466	2.4868	2.5023	3.0586	2.0747	2.3376	1.1031		2.1394	3.0405	4.1534	4.8423	4.7316	4.3374	2.7605	2.5051	3.1419	2.4735
C9	2.5423	2.8424	3.4886	2.7820	2.3461	3.1919	1.5212	2.1394		1.0965	2.5336	3.4877	2.7974	2.7984	1.5236	2.1521	2.1589	1.0952
H10	2.7573	3.1666	3.7472	2.5460	2.5953	3.4667	2.1361	3.0405	1.0965		2.8044	3.8018	2.6236	3.1773	2.1633	3.0644	2.4983	1.7544
C11	4.5551	4.2948	5.5954	4.7117	4.8695	5.7123	3.9092	4.1534	2.5336	2.8044		1.0926	1.0937	1.0936	1.5229	2.1534	2.1487	2.7384
H12	5.2129	4.7467	6.2296	5.4248	5.8178	6.6089	4.7288	4.8423	3.4877	3.8018	1.0926		1.7654	1.7659	2.1762	2.4986	2.4887	3.7518
H13	4.7487	4.5800	5.8348	4.6497	5.0536	5.9360	4.2447	4.7316	2.7974	2.6236	1.0937	1.7654		1.7632	2.1714	3.0709	2.5156	3.0792
H14	5.1382	5.0210	6.1263	5.3571	4.9659	5.8452	4.1996	4.3374	2.7984	3.1773	1.0936	1.7659	1.7632		2.1713	2.5159	3.0668	2.5535
C15	3.1395	2.8670	4.1365	3.4973	3.7425	4.4728	2.5625	2.7605	1.5236	2.1633	1.5229	2.1762	2.1714	2.1713		1.0969	1.0955	2.1554
H16	3.4434	3.0681	4.2713	4.0772	4.0110	4.6224	2.7635	2.5051	2.1521	3.0644	2.1534	2.4986	3.0709	2.5159	1.0969		1.7520	2.5291
H17	2.8422	2.2863	3.8523	3.1058	4.1288	4.7464	2.8403	3.1419	2.1589	2.4983	2.1487	2.4887	2.5156	3.0668	1.0955	1.7520		3.0629
H18	3.4558	3.8440	4.2720	3.7315	2.4806	3.3836	2.1221	2.4735	1.0952	1.7544	2.7384	3.7518	3.0792	2.5535	2.1554	2.5291	3.0629

picture of 2-Pentanol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C7	O5	110.788	C1	C7	H8	108.723
C1	C7	C9	113.366	H2	C1	H3	107.263
H2	C1	H4	108.679	H2	C1	C7	111.761
H3	C1	H4	108.115	H3	C1	C7	110.820
H4	C1	C7	110.082	O5	C7	H8	109.979
O5	C7	C9	105.755	H6	O5	C7	107.685
C7	C9	H10	108.286	C7	C9	C15	114.618
C7	C9	H18	107.277	H8	C7	C9	108.157
C9	C15	C11	112.532	C9	C15	H16	109.346
C9	C15	H17	109.961	H10	C9	C15	110.249
H10	C9	H18	106.353	C11	C15	H16	109.492
C11	C15	H17	109.208	H12	C11	H13	107.703
H12	C11	H14	107.755	H12	C11	C15	111.561
H13	C11	H14	107.432	H13	C11	C15	111.102
H14	C11	C15	111.101	C15	C9	H18	109.696
H16	C15	H17	106.097

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.371
2	H	0.121
3	H	0.107
4	H	0.131
5	O	-0.551
6	H	0.309
7	C	0.131
8	H	0.090
9	C	-0.205
10	H	0.118
11	C	-0.361
12	H	0.117
13	H	0.121
14	H	0.121
15	C	-0.230
16	H	0.113
17	H	0.115
18	H	0.126

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

	x	y	z	Total
	-0.398	1.266	-0.700	1.501
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.185	-1.709	1.745
y	-1.709	-41.692	0.744
z	1.745	0.744	-39.260

Traceless
	x	y	z
x	5.291	-1.709	1.745
y	-1.709	-4.469	0.744
z	1.745	0.744	-0.821

Polar
3z²-r²	-1.643
x²-y²	6.507
xy	-1.709
xz	1.745
yz	0.744

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

	x	y	z
x	10.164	-0.101	0.048
y	-0.101	8.189	-0.072
z	0.048	-0.072	7.717

<r²> (average value of r²) Å²

<r²>	237.458
(<r²>)^1/2	15.410

All results from a given calculation for C₅H₁₂O (2-Pentanol)

using model chemistry: B1B95/6-31G**

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 (2-Pentanol)

using model chemistry: B1B95/6-31G**

States and conformations

All results from a given calculation for C₅H₁₂O (2-Pentanol)