CCCBDB calculation results Page

using model chemistry: HSEh1PBE/6-311G**

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/6-311G**

Rotational Constants (cm^-1) from geometry optimized at HSEh1PBE/6-311G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at HSEh1PBE/6-311G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HSEh1PBE/6-311G**

	hartrees
Energy at 0K	-196.348311
Energy at 298.15K	-196.358588
HF Energy	-196.348311
Nuclear repulsion energy	173.691101

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/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3234	3106	17.05
2	A	3147	3022	4.02
3	A	3132	3008	30.45
4	A	3126	3003	36.11
5	A	3116	2992	40.89
6	A	3079	2957	26.93
7	A	3070	2948	25.14
8	A	3043	2923	23.43
9	A	3036	2916	28.18
10	A	3026	2906	25.25
11	A	1727	1658	11.11
12	A	1503	1443	4.51
13	A	1495	1435	11.75
14	A	1486	1427	0.75
15	A	1475	1416	8.59
16	A	1447	1390	2.16
17	A	1412	1356	8.02
18	A	1372	1318	1.44
19	A	1355	1301	0.55
20	A	1321	1269	0.95
21	A	1287	1236	0.41
22	A	1259	1209	1.75
23	A	1193	1145	0.32
24	A	1103	1059	2.04
25	A	1085	1042	5.98
26	A	1037	996	12.12
27	A	1015	975	1.86
28	A	945	908	48.41
29	A	943	905	0.38
30	A	886	851	0.34
31	A	875	841	3.35
32	A	775	744	4.43
33	A	648	623	10.23
34	A	435	418	0.44
35	A	389	373	1.72
36	A	299	287	0.23
37	A	223	214	0.07
38	A	123	118	0.03
39	A	92	88	0.05

Unscaled Zero Point Vibrational Energy (zpe) 30103.9 cm^-1
Scaled (by 0.9604) Zero Point Vibrational Energy (zpe) 28911.8 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/6-311G**

A	B	C
0.30520	0.10063	0.08575

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

Geometric Data calculated at HSEh1PBE/6-311G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.093	0.569	0.117
C2	-1.181	-0.249	-0.396
C3	-0.067	-0.895	0.366
C4	1.322	-0.519	-0.161
C5	1.657	0.955	0.022
H6	-2.877	1.004	-0.494
H7	-2.089	0.831	1.172
H8	-1.222	-0.481	-1.461
H9	-0.182	-1.985	0.305
H10	-0.146	-0.629	1.427
H11	2.071	-1.134	0.351
H12	1.385	-0.784	-1.223
H13	2.651	1.188	-0.370
H14	0.933	1.593	-0.491
H15	1.644	1.230	1.082

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.3282	2.5116	3.5946	3.7708	1.0849	1.0869	2.0860	3.1960	2.6349	4.5043	3.9653	4.8082	3.2509	3.9153
C2	1.3282		1.4959	2.5286	3.1114	2.1111	2.1090	1.0908	2.1222	2.1304	3.4516	2.7491	4.0928	2.8055	3.5148
C3	2.5116	1.4959		1.5331	2.5525	3.4985	2.7772	2.2004	1.0979	1.0966	2.1515	2.1566	3.5031	2.8152	2.8211
C4	3.5946	2.5286	1.5331		1.5221	4.4790	3.9026	2.8570	2.1517	2.1653	1.0956	1.0972	2.1732	2.1725	2.1695
C5	3.7708	3.1114	2.5525	1.5221		4.5637	3.9203	3.5426	3.4794	2.7809	2.1544	2.1559	1.0933	1.0935	1.0950
H6	1.0849	2.1111	3.4985	4.4790	4.5637		1.8509	2.4251	4.1037	3.7170	5.4555	4.6793	5.5321	3.8547	4.7929
H7	1.0869	2.1090	2.7772	3.9026	3.9203	1.8509		3.0666	3.5098	2.4435	4.6728	4.5181	4.9967	3.5317	3.7550
H8	2.0860	1.0908	2.2004	2.8570	3.5426	2.4251	3.0666		2.5423	3.0855	3.8141	2.6352	4.3558	3.1438	4.1960
H9	3.1960	2.1222	1.0979	2.1517	3.4794	4.1037	3.5098	2.5423		1.7606	2.4083	2.4975	4.3071	3.8314	3.7785
H10	2.6349	2.1304	1.0966	2.1653	2.7809	3.7170	2.4435	3.0855	1.7606		2.5153	3.0652	3.7886	3.1271	2.6038
H11	4.5043	3.4516	2.1515	1.0956	2.1544	5.4555	4.6728	3.8141	2.4083	2.5153		1.7524	2.4998	3.0724	2.5113
H12	3.9653	2.7491	2.1566	1.0972	2.1559	4.6793	4.5181	2.6352	2.4975	3.0652	1.7524		2.4937	2.5279	3.0722
H13	4.8082	4.0928	3.5031	2.1732	1.0933	5.5321	4.9967	4.3558	4.3071	3.7886	2.4998	2.4937		1.7694	1.7673
H14	3.2509	2.8055	2.8152	2.1725	1.0935	3.8547	3.5317	3.1438	3.8314	3.1271	3.0724	2.5279	1.7694		1.7638
H15	3.9153	3.5148	2.8211	2.1695	1.0950	4.7929	3.7550	4.1960	3.7785	2.6038	2.5113	3.0722	1.7673	1.7638

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	125.481	C1	C2	H8	118.838
C2	C1	H6	121.728	C2	C1	H7	121.360
C2	C3	C4	113.182	C2	C3	H9	108.842
C2	C3	H10	109.562	C3	C2	H8	115.679
C3	C4	C5	113.326	C3	C4	H11	108.717
C3	C4	H12	109.024	C4	C3	H9	108.601
C4	C3	H10	109.740	C4	C5	H13	111.331
C4	C5	H14	111.261	C4	C5	H15	110.933
C5	C4	H11	109.698	C5	C4	H12	109.723
H6	C1	H7	116.911	H9	C3	H10	106.699
H11	C4	H12	106.091	H13	C5	H14	108.015
H13	C5	H15	107.724	H14	C5	H15	107.404

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.215
2	C	-0.152
3	C	-0.246
4	C	-0.280
5	C	-0.328
6	H	0.119
7	H	0.112
8	H	0.109
9	H	0.140
10	H	0.124
11	H	0.126
12	H	0.124
13	H	0.122
14	H	0.128
15	H	0.117

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

	x	y	z	Total
	0.287	-0.225	-0.039	0.366
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.952	-1.288	0.379
y	-1.288	-34.077	0.443
z	0.379	0.443	-32.224

Traceless
	x	y	z
x	-0.801	-1.288	0.379
y	-1.288	-0.989	0.443
z	0.379	0.443	1.790

Polar
3z²-r²	3.581
x²-y²	0.125
xy	-1.288
xz	0.379
yz	0.443

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

	x	y	z
x	9.853	-1.238	-0.278
y	-1.238	8.081	0.428
z	-0.278	0.428	7.734

<r²> (average value of r²) Å²

<r²>	152.376
(<r²>)^1/2	12.344

	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/6-311G**

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

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