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	-196.252426
Energy at 298.15K	-196.262777
HF Energy	-196.252426
Nuclear repulsion energy	173.206963

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	3273	3130	23.17
2	A	3182	3044	4.81
3	A	3159	3022	34.12
4	A	3156	3019	36.48
5	A	3144	3008	40.04
6	A	3101	2966	29.44
7	A	3090	2955	24.87
8	A	3060	2927	22.62
9	A	3051	2919	35.70
10	A	3037	2905	27.05
11	A	1745	1670	8.72
12	A	1552	1485	6.73
13	A	1544	1477	12.55
14	A	1537	1471	1.82
15	A	1526	1460	7.12
16	A	1496	1431	2.52
17	A	1460	1396	9.89
18	A	1412	1351	1.86
19	A	1385	1325	1.12
20	A	1358	1299	0.77
21	A	1321	1263	0.53
22	A	1291	1235	1.96
23	A	1229	1175	0.70
24	A	1131	1082	4.53
25	A	1114	1066	3.12
26	A	1058	1012	9.57
27	A	1046	1001	2.71
28	A	984	942	64.48
29	A	963	921	1.17
30	A	916	876	0.62
31	A	891	853	2.88
32	A	800	765	5.68
33	A	661	632	10.21
34	A	445	426	0.54
35	A	401	384	2.23
36	A	303	290	0.17
37	A	224	214	0.17
38	A	124	119	0.02
39	A	89	85	0.06

Unscaled Zero Point Vibrational Energy (zpe) 30628.6 cm^-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 29299.4 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 HSEh1PBE/6-31G

A	B	C
0.30201	0.10043	0.08543

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	-2.097	0.569	0.118
C2	-1.180	-0.254	-0.400
C3	-0.065	-0.903	0.367
C4	1.330	-0.518	-0.161
C5	1.651	0.964	0.023
H6	-2.882	1.011	-0.488
H7	-2.097	0.828	1.174
H8	-1.214	-0.486	-1.466
H9	-0.173	-1.996	0.309
H10	-0.141	-0.634	1.430
H11	2.084	-1.128	0.355
H12	1.396	-0.783	-1.226
H13	2.643	1.209	-0.372
H14	0.914	1.592	-0.489
H15	1.636	1.237	1.086

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.3361	2.5214	3.6064	3.7701	1.0855	1.0873	2.0979	3.2123	2.6447	4.5184	3.9792	4.8076	3.2375	3.9139
C2	1.3361		1.5009	2.5357	3.1109	2.1217	2.1182	1.0918	2.1337	2.1380	3.4624	2.7567	4.0933	2.7930	3.5157
C3	2.5214	1.5009		1.5404	2.5586	3.5110	2.7886	2.2030	1.1005	1.0987	2.1606	2.1648	3.5125	2.8131	2.8264
C4	3.6064	2.5357	1.5404		1.5276	4.4930	3.9167	2.8596	2.1598	2.1694	1.0981	1.0996	2.1798	2.1757	2.1744
C5	3.7701	3.1109	2.5586	1.5276		4.5621	3.9232	3.5395	3.4887	2.7822	2.1619	2.1623	1.0953	1.0953	1.0968
H6	1.0855	2.1217	3.5110	4.4930	4.5621		1.8472	2.4448	4.1247	3.7277	5.4721	4.6967	5.5293	3.8404	4.7897
H7	1.0873	2.1182	2.7886	3.9167	3.9232	1.8472		3.0782	3.5251	2.4555	4.6880	4.5338	5.0001	3.5236	3.7567
H8	2.0979	1.0918	2.2030	2.8596	3.5395	2.4448	3.0782		2.5523	3.0915	3.8214	2.6376	4.3522	3.1306	4.1953
H9	3.2123	2.1337	1.1005	2.1598	3.4887	4.1247	3.5251	2.5523		1.7645	2.4185	2.5082	4.3206	3.8331	3.7856
H10	2.6447	2.1380	1.0987	2.1694	2.7822	3.7277	2.4555	3.0915	1.7645		2.5195	3.0718	3.7935	3.1219	2.6031
H11	4.5184	3.4624	2.1606	1.0981	2.1619	5.4721	4.6880	3.8214	2.4185	2.5195		1.7585	2.5110	3.0788	2.5157
H12	3.9792	2.7567	2.1648	1.0996	2.1623	4.6967	4.5338	2.6376	2.5082	3.0718	1.7585		2.5001	2.5325	3.0789
H13	4.8076	4.0933	3.5125	2.1798	1.0953	5.5293	5.0001	4.3522	4.3206	3.7935	2.5110	2.5001		1.7740	1.7716
H14	3.2375	2.7930	2.8131	2.1757	1.0953	3.8404	3.5236	3.1306	3.8331	3.1219	3.0788	2.5325	1.7740		1.7677
H15	3.9139	3.5157	2.8264	2.1744	1.0968	4.7897	3.7567	4.1953	3.7856	2.6031	2.5157	3.0789	1.7716	1.7677

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	125.332	C1	C2	H8	119.212
C2	C1	H6	122.023	C2	C1	H7	121.526
C2	C3	C4	112.969	C2	C3	H9	109.248
C2	C3	H10	109.686	C3	C2	H8	115.453
C3	C4	C5	113.021	C3	C4	H11	108.791
C3	C4	H12	109.030	C4	C3	H9	108.596
C4	C3	H10	109.436	C4	C5	H13	111.356
C4	C5	H14	111.022	C4	C5	H15	110.830
C5	C4	H11	109.766	C5	C4	H12	109.712
H6	C1	H7	116.451	H9	C3	H10	106.706
H11	C4	H12	106.293	H13	C5	H14	108.154
H13	C5	H15	107.833	H14	C5	H15	107.490

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.355
2	C	-0.072
3	C	-0.363
4	C	-0.310
5	C	-0.480
6	H	0.152
7	H	0.149
8	H	0.150
9	H	0.169
10	H	0.160
11	H	0.159
12	H	0.156
13	H	0.158
14	H	0.171
15	H	0.157

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

	x	y	z	Total
	0.257	-0.209	-0.056	0.336
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.529	-1.222	0.365
y	-1.222	-33.600	0.431
z	0.365	0.431	-31.918

Traceless
	x	y	z
x	-0.770	-1.222	0.365
y	-1.222	-0.877	0.431
z	0.365	0.431	1.647

Polar
3z²-r²	3.294
x²-y²	0.071
xy	-1.222
xz	0.365
yz	0.431

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

	x	y	z
x	8.852	-1.479	-0.214
y	-1.479	7.105	0.492
z	-0.214	0.492	7.132

<r²> (average value of r²) Å²

<r²>	152.619
(<r²>)^1/2	12.354

	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)