CCCBDB calculation results Page

using model chemistry: HSEh1PBE/6-31G**

States and conformations

State	Conformation	minimum conformation	conformer description	state description
1	2	yes	C1	¹A

State

Conformation

minimum conformation

conformer description

state description

yes

¹A

Conformer 1 (C1)

Jump to S1C2

Vibrational Frequencies calculated at HSEh1PBE/6-31G**

Rotational Constants (cm^-1) from geometry optimized at HSEh1PBE/6-31G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at HSEh1PBE/6-31G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HSEh1PBE/6-31G**

	hartrees
Energy at 0K	-196.310495
Energy at 298.15K	-196.320764
HF Energy	-196.310495
Nuclear repulsion energy	173.602274

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 HSEh1PBE/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3260	3111	16.83
2	A	3171	3026	4.15
3	A	3153	3009	29.79
4	A	3153	3008	30.50
5	A	3141	2997	34.63
6	A	3101	2959	27.16
7	A	3091	2950	22.47
8	A	3062	2922	22.14
9	A	3053	2914	29.54
10	A	3041	2902	25.61
11	A	1747	1667	8.27
12	A	1517	1448	3.21
13	A	1509	1440	9.51
14	A	1499	1430	0.45
15	A	1487	1420	6.80
16	A	1459	1393	1.14
17	A	1425	1360	7.24
18	A	1380	1317	2.34
19	A	1362	1300	1.18
20	A	1327	1266	1.25
21	A	1293	1234	0.18
22	A	1264	1206	2.07
23	A	1199	1145	0.43
24	A	1109	1058	2.28
25	A	1088	1038	5.43
26	A	1041	994	10.17
27	A	1018	971	1.81
28	A	947	904	4.43
29	A	944	901	39.22
30	A	889	849	0.50
31	A	879	839	2.12
32	A	778	743	4.55
33	A	650	620	7.95
34	A	435	415	0.42
35	A	391	373	1.82
36	A	301	287	0.20
37	A	225	214	0.15
38	A	125	119	0.02
39	A	91	87	0.06

Unscaled Zero Point Vibrational Energy (zpe) 30302.7 cm^-1
Scaled (by 0.9543) Zero Point Vibrational Energy (zpe) 28917.9 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 HSEh1PBE/6-31G**

A	B	C
0.30339	0.10094	0.08584

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

Geometric Data calculated at HSEh1PBE/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.090	0.570	0.118
C2	-1.179	-0.253	-0.397
C3	-0.065	-0.901	0.365
C4	1.325	-0.517	-0.159
C5	1.649	0.960	0.022
H6	-2.875	1.009	-0.491
H7	-2.086	0.830	1.174
H8	-1.220	-0.483	-1.463
H9	-0.175	-1.992	0.302
H10	-0.145	-0.638	1.428
H11	2.078	-1.127	0.355
H12	1.393	-0.783	-1.223
H13	2.639	1.203	-0.374
H14	0.914	1.591	-0.488
H15	1.636	1.236	1.083

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.3310	2.5150	3.5946	3.7603	1.0859	1.0877	2.0900	3.2041	2.6377	4.5061	3.9696	4.7968	3.2305	3.9064
C2	1.3310		1.4975	2.5294	3.1055	2.1155	2.1126	1.0918	2.1267	2.1325	3.4549	2.7529	4.0867	2.7910	3.5120
C3	2.5150	1.4975		1.5342	2.5526	3.5036	2.7812	2.2024	1.0990	1.0976	2.1542	2.1585	3.5049	2.8095	2.8242
C4	3.5946	2.5294	1.5342		1.5228	4.4808	3.9021	2.8597	2.1540	2.1664	1.0967	1.0983	2.1753	2.1723	2.1709
C5	3.7603	3.1055	2.5526	1.5228		4.5529	3.9103	3.5381	3.4815	2.7830	2.1566	2.1569	1.0942	1.0943	1.0957
H6	1.0859	2.1155	3.5036	4.4808	4.5529		1.8510	2.4316	4.1139	3.7208	5.4593	4.6861	5.5188	3.8336	4.7831
H7	1.0877	2.1126	2.7812	3.9021	3.9103	1.8510		3.0712	3.5184	2.4467	4.6728	4.5218	4.9861	3.5131	3.7453
H8	2.0900	1.0918	2.2024	2.8597	3.5381	2.4316	3.0712		2.5462	3.0882	3.8199	2.6406	4.3500	3.1315	4.1947
H9	3.2041	2.1267	1.0990	2.1540	3.4815	4.1139	3.5184	2.5462		1.7617	2.4135	2.4990	4.3114	3.8273	3.7836
H10	2.6377	2.1325	1.0976	2.1664	2.7830	3.7208	2.4467	3.0882	1.7617		2.5157	3.0675	3.7929	3.1238	2.6086
H11	4.5061	3.4549	2.1542	1.0967	2.1566	5.4593	4.6728	3.8199	2.4135	2.5157		1.7538	2.5056	3.0742	2.5122
H12	3.9696	2.7529	2.1585	1.0983	2.1569	4.6861	4.5218	2.6406	2.4990	3.0675	1.7538		2.4935	2.5301	3.0740
H13	4.7968	4.0867	3.5049	2.1753	1.0942	5.5188	4.9861	4.3500	4.3114	3.7929	2.5056	2.4935		1.7715	1.7686
H14	3.2305	2.7910	2.8095	2.1723	1.0943	3.8336	3.5131	3.1315	3.8273	3.1238	3.0742	2.5301	1.7715		1.7645
H15	3.9064	3.5120	2.8242	2.1709	1.0957	4.7831	3.7453	4.1947	3.7836	2.6086	2.5122	3.0740	1.7686	1.7645

picture of 1-pentene state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.437	C1	C2	H8	118.895
C2	C1	H6	121.834	C2	C1	H7	121.395
C2	C3	C4	113.088	C2	C3	H9	109.013
C2	C3	H10	109.554	C3	C2	H8	115.665
C3	C4	C5	113.232	C3	C4	H11	108.792
C3	C4	H12	109.037	C4	C3	H9	108.642
C4	C3	H10	109.690	C4	C5	H13	111.398
C4	C5	H14	111.144	C4	C5	H15	110.947
C5	C4	H11	109.761	C5	C4	H12	109.692
H6	C1	H7	116.770	H9	C3	H10	106.644
H11	C4	H12	106.071	H13	C5	H14	108.091
H13	C5	H15	107.732	H14	C5	H15	107.356

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.295
2	C	-0.050
3	C	-0.273
4	C	-0.243
5	C	-0.385
6	H	0.122
7	H	0.118
8	H	0.113
9	H	0.133
10	H	0.123
11	H	0.124
12	H	0.122
13	H	0.126
14	H	0.138
15	H	0.125

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

	x	y	z	Total
	0.252	-0.208	-0.050	0.330
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.362	-1.189	0.357
y	-1.189	-33.437	0.427
z	0.357	0.427	-31.758

Traceless
	x	y	z
x	-0.765	-1.189	0.357
y	-1.189	-0.877	0.427
z	0.357	0.427	1.642

Polar
3z²-r²	3.283
x²-y²	0.074
xy	-1.189
xz	0.357
yz	0.427

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

	x	y	z
x	9.126	-1.398	-0.194
y	-1.398	7.341	0.459
z	-0.194	0.459	7.277

<r²> (average value of r²) Å²

<r²>	151.917
(<r²>)^1/2	12.325

	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 CH2CHCH2CH2CH3 (1-pentene)

using model chemistry: HSEh1PBE/6-31G**

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

All results from a given calculation for CH₂CHCH₂CH₂CH₃ (1-pentene)