CCCBDB calculation results Page

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

Energy calculated at SVWN/TZVP

	hartrees
Energy at 0K	-271.628333
Energy at 298.15K	-271.641671
HF Energy	-271.628333
Nuclear repulsion energy	257.014240

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3717	3674	17.20
2	A	3055	3020	19.57
3	A	3054	3019	14.05
4	A	3041	3006	30.20
5	A	3037	3002	20.22
6	A	3007	2972	25.67
7	A	2979	2944	1.87
8	A	2967	2933	30.35
9	A	2959	2925	13.64
10	A	2955	2921	37.72
11	A	2943	2909	2.41
12	A	2864	2831	49.79
13	A	1438	1422	12.98
14	A	1428	1411	1.86
15	A	1426	1410	12.11
16	A	1422	1406	7.99
17	A	1420	1403	6.39
18	A	1405	1389	1.10
19	A	1371	1356	20.87
20	A	1351	1335	16.35
21	A	1350	1334	26.52
22	A	1328	1313	4.04
23	A	1314	1299	5.64
24	A	1272	1257	1.21
25	A	1250	1236	25.82
26	A	1234	1220	6.40
27	A	1198	1184	8.08
28	A	1150	1137	10.95
29	A	1129	1116	24.12
30	A	1098	1086	0.37
31	A	1069	1056	72.89
32	A	1053	1041	10.62
33	A	980	969	2.28
34	A	941	930	2.66
35	A	904	894	22.20
36	A	853	844	1.01
37	A	832	823	0.46
38	A	731	722	4.15
39	A	483	477	6.78
40	A	441	436	0.59
41	A	411	406	14.05
42	A	322	318	3.47
43	A	281	278	103.77
44	A	268	265	7.52
45	A	245	243	1.21
46	A	183	181	2.02
47	A	121	119	0.04
48	A	81	80	0.62

Unscaled Zero Point Vibrational Energy (zpe) 35179.5 cm^-1
Scaled (by 0.9885) Zero Point Vibrational Energy (zpe) 34774.9 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/TZVP

A	B	C
0.23795	0.05941	0.05114

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

Geometric Data calculated at SVWN/TZVP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.470	1.279	-0.200
H2	0.781	2.070	0.134
H3	2.479	1.557	0.148
H4	1.477	1.261	-1.302
O5	1.975	-1.071	-0.078
H6	2.875	-0.763	0.127
C7	1.063	-0.069	0.328
H8	1.021	-0.022	1.440
C9	-0.288	-0.503	-0.167
H10	-0.251	-0.549	-1.271
C11	-2.769	-0.157	-0.134
H12	-3.594	0.493	0.191
H13	-2.832	-0.254	-1.230
H14	-2.943	-1.158	0.291
C15	-1.423	0.380	0.283
H16	-1.386	0.488	1.383
H17	-1.289	1.398	-0.124
H18	-0.458	-1.537	0.181

Atom - Atom Distances (Å)

	C1	H2	H3	H4	O5	H6	C7	H8	C9	H10	C11	H12	H13	H14	C15	H16	H17	H18
C1		1.1008	1.1024	1.1021	2.4066	2.5004	1.5039	2.1413	2.5038	2.7294	4.4759	5.1395	4.6820	5.0655	3.0682	3.3599	2.7623	3.4341
H2	1.1008		1.7731	1.7897	3.3667	3.5229	2.1663	2.4780	2.8030	3.1465	4.1995	4.6512	4.5080	4.9315	2.7820	2.9598	2.1916	3.8144
H3	1.1024	1.7731		1.7866	2.6850	2.3539	2.1630	2.5075	3.4637	3.7278	5.5273	6.1650	5.7778	6.0654	4.0778	4.1956	3.7802	4.2656
H4	1.1021	1.7897	1.7866		2.6799	2.8447	2.1443	3.0617	2.7419	2.5025	4.6264	5.3420	4.5688	5.2852	3.4211	4.0008	3.0098	3.7114
O5	2.4066	3.3667	2.6850	2.6799		0.9728	1.4141	2.0770	2.3349	2.5784	4.8312	5.7904	5.0103	4.9330	3.7129	3.9824	4.0925	2.4906
H6	2.5004	3.5229	2.3539	2.8447	0.9728		1.9503	2.3894	3.1873	3.4305	5.6820	6.5898	5.8883	5.8339	4.4506	4.6148	4.6978	3.4217
C7	1.5039	2.1663	2.1630	2.1443	1.4141	1.9503		1.1135	1.5036	2.1249	3.8610	4.6931	4.1999	4.1524	2.5276	2.7243	2.8087	2.1192
H8	2.1413	2.4780	2.5075	3.0617	2.0770	2.3894	1.1135		2.1278	3.0406	4.1061	4.8087	4.6938	4.2811	2.7344	2.4612	3.1301	2.4629
C9	2.5038	2.8030	3.4637	2.7419	2.3349	3.1873	1.5036	2.1278		1.1059	2.5047	3.4710	2.7685	2.7728	1.5072	2.1422	2.1489	1.1041
H10	2.7294	3.1465	3.7278	2.5025	2.5784	3.4305	2.1249	3.0406	1.1059		2.7905	3.7950	2.5989	3.1722	2.1576	3.0673	2.4872	1.7690
C11	4.4759	4.1995	5.5273	4.6264	4.8312	5.6820	3.8610	4.1061	2.5047	2.7905		1.0997	1.1017	1.1016	1.5075	2.1518	2.1470	2.7101
H12	5.1395	4.6512	6.1650	5.3420	5.7904	6.5898	4.6931	4.8087	3.4710	3.7950	1.0997		1.7769	1.7773	2.1752	2.5090	2.4965	3.7358
H13	4.6820	4.5080	5.7778	4.5688	5.0103	5.8883	4.1999	4.6938	2.7685	2.5989	1.1017	1.7769		1.7728	2.1625	3.0772	2.5174	3.0457
H14	5.0655	4.9315	6.0654	5.2852	4.9330	5.8339	4.1524	4.2811	2.7728	3.1722	1.1016	1.7773	1.7728		2.1625	2.5152	3.0732	2.5168
C15	3.0682	2.7820	4.0778	3.4211	3.7129	4.4506	2.5276	2.7344	1.5072	2.1576	1.5075	2.1752	2.1625	2.1625		1.1057	1.1044	2.1492
H16	3.3599	2.9598	4.1956	4.0008	3.9824	4.6148	2.7243	2.4612	2.1422	3.0673	2.1518	2.5090	3.0772	2.5152	1.1057		1.7629	2.5309
H17	2.7623	2.1916	3.7802	3.0098	4.0925	4.6978	2.8087	3.1301	2.1489	2.4872	2.1470	2.4965	2.5174	3.0732	1.1044	1.7629		3.0658
H18	3.4341	3.8144	4.2656	3.7114	2.4906	3.4217	2.1192	2.4629	1.1041	1.7690	2.7101	3.7358	3.0457	2.5168	2.1492	2.5309	3.0658

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	111.083	C1	C7	H8	108.876
C1	C7	C9	112.714	H2	C1	H3	107.172
H2	C1	H4	108.662	H2	C1	C7	111.604
H3	C1	H4	108.275	H3	C1	C7	111.239
H4	C1	C7	109.775	O5	C7	H8	109.949
O5	C7	C9	106.273	H6	O5	C7	108.163
C7	C9	H10	108.073	C7	C9	C15	114.177
C7	C9	H18	107.732	H8	C7	C9	107.866
C9	C15	C11	112.366	C9	C15	H16	109.170
C9	C15	H17	109.772	H10	C9	C15	110.371
H10	C9	H18	106.340	C11	C15	H16	109.903
C11	C15	H17	109.606	H12	C11	H13	107.641
H12	C11	H14	107.685	H12	C11	C15	112.140
H13	C11	H14	107.154	H13	C11	C15	110.996
H14	C11	C15	111.005	C15	C9	H18	109.817
H16	C15	H17	105.812

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at SVWN/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.532
2	H	0.172
3	H	0.163
4	H	0.177
5	O	-0.334
6	H	0.274
7	C	-0.123
8	H	0.165
9	C	-0.301
10	H	0.166
11	C	-0.483
12	H	0.172
13	H	0.159
14	H	0.162
15	C	-0.344
16	H	0.163
17	H	0.166
18	H	0.178

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

	x	y	z	Total
	0.359	1.467	0.637	1.639
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.332	2.156	1.429
y	2.156	-43.313	-0.705
z	1.429	-0.705	-40.772

Traceless
	x	y	z
x	5.711	2.156	1.429
y	2.156	-4.761	-0.705
z	1.429	-0.705	-0.950

Polar
3z²-r²	-1.900
x²-y²	6.981
xy	2.156
xz	1.429
yz	-0.705

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

	x	y	z
x	11.828	0.225	0.007
y	0.225	9.759	0.080
z	0.007	0.080	9.232

<r²> (average value of r²) Å²

<r²>	234.041
(<r²>)^1/2	15.298

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

using model chemistry: SVWN/TZVP

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: SVWN/TZVP

States and conformations

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