CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/6-31G*

	hartrees
Energy at 0K	-272.906128
Energy at 298.15K	-272.919476
Nuclear repulsion energy	244.763987

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 mPW1PW91/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3830	3632	17.20
2	A'	3150	2987	37.18
3	A'	3074	2915	53.03
4	A'	3069	2910	32.72
5	A'	3060	2902	23.75
6	A'	3043	2886	17.37
7	A'	3002	2847	56.18
8	A'	1563	1482	3.68
9	A'	1543	1464	6.25
10	A'	1534	1454	0.61
11	A'	1523	1444	0.81
12	A'	1520	1441	0.13
13	A'	1489	1412	8.58
14	A'	1443	1368	3.14
15	A'	1433	1359	0.60
16	A'	1379	1308	12.27
17	A'	1315	1247	33.33
18	A'	1254	1190	27.09
19	A'	1149	1089	8.06
20	A'	1110	1052	81.52
21	A'	1099	1042	0.32
22	A'	1067	1011	0.61
23	A'	1026	973	15.75
24	A'	918	871	4.02
25	A'	499	473	12.25
26	A'	366	347	0.06
27	A'	315	299	4.63
28	A'	135	128	1.55
29	A"	3144	2981	63.56
30	A"	3124	2963	57.33
31	A"	3101	2940	11.28
32	A"	3075	2916	3.47
33	A"	3032	2875	60.61
34	A"	1533	1454	7.62
35	A"	1354	1284	0.70
36	A"	1341	1272	1.00
37	A"	1318	1250	0.04
38	A"	1255	1191	0.54
39	A"	1208	1145	1.23
40	A"	1002	951	1.45
41	A"	873	827	0.00
42	A"	783	742	0.41
43	A"	745	706	4.06
44	A"	288	273	127.75
45	A"	251	238	0.77
46	A"	154	146	1.71
47	A"	100	95	4.43
48	A"	77	73	1.27

Unscaled Zero Point Vibrational Energy (zpe) 36831.6 cm^-1
Scaled (by 0.9483) Zero Point Vibrational Energy (zpe) 34927.4 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 mPW1PW91/6-31G*

A	B	C
0.52917	0.03820	0.03685

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

Geometric Data calculated at mPW1PW91/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	1.299	-2.794	0.000
H2	2.191	-3.162	0.000
C3	1.410	-1.384	0.000
H4	1.959	-1.028	0.886
H5	1.959	-1.028	-0.886
C6	0.010	-0.802	0.000
H7	-0.523	-1.184	-0.879
H8	-0.523	-1.184	0.879
C9	0.000	0.724	0.000
H10	0.547	1.096	0.878
H11	0.547	1.096	-0.878
C12	-1.407	1.315	0.000
H13	-1.954	0.945	0.876
H14	-1.954	0.945	-0.876
C15	-1.414	2.839	0.000
H16	-0.902	3.237	0.883
H17	-0.902	3.237	-0.883
H18	-2.433	3.236	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		0.9644	1.4143	2.0837	2.0837	2.3730	2.5857	2.5857	3.7501	4.0580	4.0580	4.9206	5.0330	5.0330	6.2528	6.4807	6.4807	7.0924
H2	0.9644		1.9418	2.3228	2.3228	3.2134	3.4713	3.4713	4.4609	4.6478	4.6478	5.7440	5.9003	5.9003	7.0009	7.1620	7.1620	7.8948
C3	1.4143	1.9418		1.1019	1.1019	1.5161	2.1328	2.1328	2.5361	2.7686	2.7686	3.9019	4.1845	4.1845	5.0808	5.2422	5.2422	6.0104
H4	2.0837	2.3228	1.1019		1.7726	2.1529	3.0498	2.4872	2.7735	2.5504	3.1009	4.1964	4.3825	4.7237	5.2076	5.1357	5.4320	6.1860
H5	2.0837	2.3228	1.1019	1.7726		2.1529	2.4872	3.0498	2.7735	3.1009	2.5504	4.1964	4.7237	4.3825	5.2076	5.4320	5.1357	6.1860
C6	2.3730	3.2134	1.5161	2.1529	2.1529		1.0965	1.0965	1.5254	2.1581	2.1581	2.5478	2.7708	2.7708	3.9097	4.2334	4.2334	4.7201
H7	2.5857	3.4713	2.1328	3.0498	2.4872	1.0965		1.7573	2.1641	3.0698	2.5178	2.7926	3.1078	2.5648	4.2132	4.7737	4.4366	4.8949
H8	2.5857	3.4713	2.1328	2.4872	3.0498	1.0965	1.7573		2.1641	2.5178	3.0698	2.7926	2.5648	3.1078	4.2132	4.4366	4.7737	4.8949
C9	3.7501	4.4609	2.5361	2.7735	2.7735	1.5254	2.1641	2.1641		1.0989	1.0989	1.5266	2.1530	2.1530	2.5447	2.8125	2.8125	3.4980
H10	4.0580	4.6478	2.7686	2.5504	3.1009	2.1581	3.0698	2.5178	1.0989		1.7552	2.1534	2.5054	3.0584	2.7668	2.5854	3.1281	3.7730
H11	4.0580	4.6478	2.7686	3.1009	2.5504	2.1581	2.5178	3.0698	1.0989	1.7552		2.1534	3.0584	2.5054	2.7668	3.1281	2.5854	3.7730
C12	4.9206	5.7440	3.9019	4.1964	4.1964	2.5478	2.7926	2.7926	1.5266	2.1534	2.1534		1.0975	1.0975	1.5242	2.1743	2.1743	2.1782
H13	5.0330	5.9003	4.1845	4.3825	4.7237	2.7708	3.1078	2.5648	2.1530	2.5054	3.0584	1.0975		1.7530	2.1564	2.5219	3.0752	2.5001
H14	5.0330	5.9003	4.1845	4.7237	4.3825	2.7708	2.5648	3.1078	2.1530	3.0584	2.5054	1.0975	1.7530		2.1564	3.0752	2.5219	2.5001
C15	6.2528	7.0009	5.0808	5.2076	5.2076	3.9097	4.2132	4.2132	2.5447	2.7668	2.7668	1.5242	2.1564	2.1564		1.0953	1.0953	1.0942
H16	6.4807	7.1620	5.2422	5.1357	5.4320	4.2334	4.7737	4.4366	2.8125	2.5854	3.1281	2.1743	2.5219	3.0752	1.0953		1.7665	1.7676
H17	6.4807	7.1620	5.2422	5.4320	5.1357	4.2334	4.4366	4.7737	2.8125	3.1281	2.5854	2.1743	3.0752	2.5219	1.0953	1.7665		1.7676
H18	7.0924	7.8948	6.0104	6.1860	6.1860	4.7201	4.8949	4.8949	3.4980	3.7730	3.7730	2.1782	2.5001	2.5001	1.0942	1.7676	1.7676

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	111.198	O1	C3	H5	111.198
O1	C3	C6	108.099	H2	O1	C3	107.943
C3	C6	H7	108.371	C3	C6	H8	108.371
C3	C6	C9	112.989	H4	C3	H5	107.085
H4	C3	C6	109.626	H5	C3	C6	109.626
C6	C9	H10	109.578	C6	C9	H11	109.578
C6	C9	C12	113.188	H7	C6	H8	106.510
H7	C6	C9	110.183	H8	C6	C9	110.183
C9	C12	H13	109.175	C9	C12	H14	109.175
C9	C12	C15	113.041	H10	C9	H11	105.999
H10	C9	C12	109.122	H11	C9	C12	109.122
C12	C15	H16	111.149	C12	C15	H17	111.149
C12	C15	H18	111.527	H13	C12	H14	106.003
H13	C12	C15	109.601	H14	C12	C15	109.601
H16	C15	H17	107.488	H16	C15	H18	107.669
H17	C15	H18	107.669

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G* Charges (e)

Number	Element	Mulliken
1	O	-0.636
2	H	0.407
3	C	-0.075
4	H	0.141
5	H	0.141
6	C	-0.327
7	H	0.175
8	H	0.175
9	C	-0.319
10	H	0.158
11	H	0.158
12	C	-0.312
13	H	0.164
14	H	0.164
15	C	-0.518
16	H	0.168
17	H	0.168
18	H	0.171

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

	x	y	z	Total
	1.297	0.725	0.000	1.486
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.085	-4.083	0.000
y	-4.083	-42.416	0.000
z	0.000	0.000	-39.129

Traceless
	x	y	z
x	6.687	-4.083	0.000
y	-4.083	-5.809	0.000
z	0.000	0.000	-0.879

Polar
3z²-r²	-1.757
x²-y²	8.331
xy	-4.083
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>	300.183
(<r²>)^1/2	17.326

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

using model chemistry: mPW1PW91/6-31G*

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: mPW1PW91/6-31G*

States and conformations

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