CCCBDB calculation results Page

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

Energy calculated at SVWN/6-31G*

	hartrees
Energy at 0K	-271.519033
Energy at 298.15K	-271.532333
HF Energy	-271.519033
Nuclear repulsion energy	260.928153

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 SVWN/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3664	3594	11.45
2	A	3091	3033	11.66
3	A	3077	3019	14.78
4	A	3070	3011	27.02
5	A	3049	2991	37.91
6	A	3025	2967	18.34
7	A	3018	2961	0.28
8	A	2991	2934	27.04
9	A	2977	2921	48.98
10	A	2973	2917	7.56
11	A	2971	2914	2.19
12	A	2849	2795	58.53
13	A	1474	1446	10.70
14	A	1471	1443	10.30
15	A	1459	1431	11.16
16	A	1453	1426	8.64
17	A	1436	1409	5.74
18	A	1425	1398	3.05
19	A	1413	1386	9.00
20	A	1374	1348	2.12
21	A	1360	1334	15.85
22	A	1356	1331	19.90
23	A	1320	1295	0.13
24	A	1287	1263	18.49
25	A	1261	1237	1.48
26	A	1245	1221	9.14
27	A	1217	1194	18.74
28	A	1173	1150	35.32
29	A	1140	1119	2.93
30	A	1095	1074	0.77
31	A	1078	1058	25.99
32	A	1029	1010	6.49
33	A	1004	985	5.34
34	A	972	954	52.32
35	A	937	919	11.35
36	A	850	834	6.07
37	A	770	755	3.51
38	A	749	735	0.64
39	A	490	481	3.66
40	A	473	464	9.66
41	A	399	392	8.48
42	A	336	330	79.43
43	A	309	304	20.31
44	A	238	234	24.57
45	A	216	211	5.67
46	A	185	181	0.15
47	A	114	112	1.81
48	A	97	95	0.06

Unscaled Zero Point Vibrational Energy (zpe) 35479.1 cm^-1
Scaled (by 0.981) Zero Point Vibrational Energy (zpe) 34805.0 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 SVWN/6-31G*

A	B	C
0.25543	0.06506	0.05646

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

Geometric Data calculated at SVWN/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.012	0.003	0.232
C2	-1.268	-0.692	-0.230
C3	1.243	-0.737	-0.183
C4	-2.519	0.022	0.222
C5	2.506	0.001	0.198
O6	-0.047	1.303	-0.317
H7	-0.031	0.059	1.351
H8	-1.246	-1.736	0.137
H9	-1.231	-0.742	-1.336
H10	1.206	-0.888	-1.280
H11	1.230	-1.742	0.280
H12	-3.432	-0.455	-0.172
H13	-2.594	0.035	1.325
H14	-2.493	1.070	-0.122
H15	3.414	-0.562	-0.074
H16	2.570	0.974	-0.325
H17	2.547	0.193	1.286
H18	0.731	1.784	0.030

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5078	1.5151	2.5076	2.5176	1.4111	1.1197	2.1344	2.1217	2.1367	2.1426	3.4746	2.8037	2.7242	3.4850	2.8139	2.7741	1.9403
C2	1.5078		2.5116	1.5101	3.8600	2.3399	2.1423	1.1067	1.1081	2.6949	2.7573	2.1784	2.1684	2.1486	4.6855	4.1846	4.1993	3.1924
C3	1.5151	2.5116		3.8596	1.5111	2.4169	2.1472	2.7010	2.7296	1.1077	1.1070	4.6840	4.1942	4.1508	2.1801	2.1697	2.1738	2.5813
C4	2.5076	1.5101	3.8596		5.0250	2.8359	2.7324	2.1723	2.1610	4.1188	4.1443	1.1027	1.1053	1.1025	5.9688	5.2063	5.1800	3.7021
C5	2.5176	3.8600	1.5111	5.0250		2.9109	2.7871	4.1344	4.1069	2.1592	2.1615	5.9668	5.2225	5.1219	1.1024	1.1062	1.1062	2.5212
O6	1.4111	2.3399	2.4169	2.8359	2.9109		2.0801	3.2976	2.5729	2.7012	3.3552	3.8171	3.2846	2.4654	3.9382	2.6373	3.2451	0.9782
H7	1.1197	2.1423	2.1472	2.7324	2.7871	2.0801		2.4836	3.0493	3.0575	2.4457	3.7614	2.5628	3.0415	3.7790	3.2264	2.5828	2.3027
H8	2.1344	1.1067	2.7010	2.1723	4.1344	3.2976	2.4836		1.7772	2.9565	2.4803	2.5528	2.5221	3.0810	4.8095	4.7028	4.4077	4.0384
H9	2.1217	1.1081	2.7296	2.1610	4.1069	2.5729	3.0493	1.7772		2.4425	3.1099	2.5067	3.0884	2.5196	4.8163	4.2912	4.6932	3.4776
H10	2.1367	2.6949	1.1077	4.1188	2.1592	2.7012	3.0575	2.9565	2.4425		1.7789	4.7889	4.6986	4.3430	2.5362	2.4979	3.0908	3.0134
H11	2.1426	2.7573	1.1070	4.1443	2.1615	3.3552	2.4457	2.4803	3.1099	1.7789		4.8581	4.3441	4.6832	2.5070	3.0884	2.5479	3.5702
H12	3.4746	2.1784	4.6840	1.1027	5.9668	3.8171	3.7614	2.5528	2.5067	4.7889	4.8581		1.7836	1.7909	6.8473	6.1719	6.1887	4.7313
H13	2.8037	2.1684	4.1942	1.1053	5.2225	3.2846	2.5628	2.5221	3.0884	4.6986	4.3441	1.7836		1.7812	6.1967	5.5015	5.1436	3.9739
H14	2.7242	2.1486	4.1508	1.1025	5.1219	2.4654	3.0415	3.0810	2.5196	4.3430	4.6832	1.7909	1.7812		6.1283	5.0683	5.3065	3.3061
H15	3.4850	4.6855	2.1801	5.9688	1.1024	3.9382	3.7790	4.8095	4.8163	2.5362	2.5070	6.8473	6.1967	6.1283		1.7703	1.7807	3.5652
H16	2.8139	4.1846	2.1697	5.2063	1.1062	2.6373	3.2264	4.7028	4.2912	2.4979	3.0884	6.1719	5.5015	5.0683	1.7703		1.7906	2.0404
H17	2.7741	4.1993	2.1738	5.1800	1.1062	3.2451	2.5828	4.4077	4.6932	3.0908	2.5479	6.1887	5.1436	5.3065	1.7807	1.7906		2.7222
H18	1.9403	3.1924	2.5813	3.7021	2.5212	0.9782	2.3027	4.0384	3.4776	3.0134	3.5702	4.7313	3.9739	3.3061	3.5652	2.0404	2.7222

picture of 3-Pentanol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	112.388	C1	C2	H8	108.468
C1	C2	H9	107.415	C1	C3	C5	112.594
C1	C3	H10	108.106	C1	C3	H11	108.601
C1	O6	H18	107.205	C2	C1	C3	112.377
C2	C1	O6	106.522	C2	C1	H7	108.331
C2	C4	H12	112.034	C2	C4	H13	111.071
C2	C4	H14	109.661	C3	C1	O6	111.321
C3	C1	H7	108.228	C3	C5	H15	112.111
C3	C5	H16	111.042	C3	C5	H17	111.368
C4	C2	H8	111.292	C4	C2	H9	110.314
C5	C3	H10	110.125	C5	C3	H11	110.343
O6	C1	H7	110.016	H8	C2	H9	106.725
H10	C3	H11	106.878	H12	C4	H13	107.765
H12	C4	H14	108.606	H13	C4	H14	107.563
H15	C5	H16	106.553	H15	C5	H17	107.469
H16	C5	H17	108.060

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.077
2	C	-0.311
3	C	-0.305
4	C	-0.536
5	C	-0.564
6	O	-0.584
7	H	0.122
8	H	0.156
9	H	0.167
10	H	0.167
11	H	0.158
12	H	0.168
13	H	0.163
14	H	0.197
15	H	0.186
16	H	0.164
17	H	0.174
18	H	0.400

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

	x	y	z	Total
	1.285	-0.397	0.765	1.547
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.646	2.160	0.186
y	2.160	-38.883	1.163
z	0.186	1.163	-39.966

Traceless
	x	y	z
x	0.779	2.160	0.186
y	2.160	0.423	1.163
z	0.186	1.163	-1.202

Polar
3z²-r²	-2.403
x²-y²	0.238
xy	2.160
xz	0.186
yz	1.163

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

	x	y	z
x	10.387	0.141	0.058
y	0.141	8.333	0.041
z	0.058	0.041	7.946

<r²> (average value of r²) Å²

<r²>	219.202
(<r²>)^1/2	14.805

All results from a given calculation for C₅H₁₂O (3-Pentanol)

using model chemistry: SVWN/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 (3-Pentanol)

using model chemistry: SVWN/6-31G*

States and conformations

All results from a given calculation for C₅H₁₂O (3-Pentanol)