CCCBDB calculation results Page

using model chemistry: HSEh1PBE/STO-3G

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/STO-3G

Rotational Constants (cm^-1) from geometry optimized at HSEh1PBE/STO-3G
See section I.F.4 to change rotational constant units

Geometric Data calculated at HSEh1PBE/STO-3G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HSEh1PBE/STO-3G

	hartrees
Energy at 0K	-193.966679
Energy at 298.15K	-193.976689
HF Energy	-193.966679
Nuclear repulsion energy	172.232360

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/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3594	3174	0.03
2	A	3536	3123	1.38
3	A	3534	3121	1.79
4	A	3498	3089	3.08
5	A	3490	3082	0.29
6	A	3481	3074	2.02
7	A	3438	3036	18.20
8	A	3387	2991	4.00
9	A	3372	2978	1.84
10	A	3359	2967	2.21
11	A	1894	1672	2.02
12	A	1709	1509	2.02
13	A	1698	1499	4.08
14	A	1683	1486	0.32
15	A	1669	1474	3.28
16	A	1595	1409	0.78
17	A	1592	1406	1.98
18	A	1527	1348	5.08
19	A	1494	1319	4.34
20	A	1425	1259	2.28
21	A	1408	1244	0.27
22	A	1370	1210	1.62
23	A	1297	1146	1.08
24	A	1206	1065	1.67
25	A	1180	1042	2.82
26	A	1131	998	4.66
27	A	1107	978	1.13
28	A	1022	903	3.65
29	A	1014	895	19.59
30	A	967	854	1.38
31	A	948	837	1.44
32	A	844	745	5.62
33	A	682	603	5.13
34	A	448	395	0.38
35	A	408	360	1.67
36	A	299	264	0.07
37	A	213	188	0.08
38	A	118	105	0.00
39	A	81	72	0.02

Unscaled Zero Point Vibrational Energy (zpe) 33357.7 cm^-1
Scaled (by 0.8831) Zero Point Vibrational Energy (zpe) 29458.2 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/STO-3G

A	B	C
0.29748	0.09949	0.08460

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

Geometric Data calculated at HSEh1PBE/STO-3G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.104	-0.564	0.126
C2	1.189	0.239	-0.412
C3	0.066	0.918	0.364
C4	-1.344	0.524	-0.161
C5	-1.653	-0.976	0.030
H6	2.892	-1.026	-0.474
H7	2.110	-0.795	1.195
H8	1.211	0.449	-1.490
H9	0.176	2.012	0.276
H10	0.148	0.660	1.431
H11	-2.098	1.125	0.371
H12	-1.415	0.781	-1.229
H13	-2.650	-1.218	-0.361
H14	-0.914	-1.592	-0.498
H15	-1.625	-1.244	1.094

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.3307	2.5305	3.6267	3.7808	1.0936	1.0940	2.1055	3.2208	2.6502	4.5353	4.0032	4.8233	3.2484	3.9121
C2	1.3307		1.5242	2.5614	3.1226	2.1231	2.1217	1.0983	2.1547	2.1575	3.4933	2.7823	4.1067	2.7898	3.5196
C3	2.5305	1.5242		1.5553	2.5795	3.5313	2.7936	2.2285	1.1038	1.1004	2.1743	2.1793	3.5304	2.8287	2.8401
C4	3.6267	2.5614	1.5553		1.5433	4.5222	3.9385	2.8808	2.1721	2.1859	1.1012	1.1012	2.1863	2.1854	2.1863
C5	3.7808	3.1226	2.5795	1.5433		4.5739	3.9439	3.5417	3.5126	2.8078	2.1744	2.1750	1.0977	1.0976	1.0978
H6	1.0936	2.1231	3.5313	4.5222	4.5739		1.8576	2.4570	4.1441	3.7419	5.5000	4.7319	5.5471	3.8482	4.7869
H7	1.0940	2.1217	2.7936	3.9385	3.9439	1.8576		3.0929	3.5311	2.4542	4.6989	4.5595	5.0261	3.5560	3.7636
H8	2.1055	1.0983	2.2285	2.8808	3.5417	2.4570	3.0929		2.5751	3.1148	3.8559	2.6593	4.3544	3.1089	4.1935
H9	3.2208	2.1547	1.1038	2.1721	3.5126	4.1441	3.5311	2.5751		1.7786	2.4435	2.5125	4.3393	3.8444	3.8105
H10	2.6502	2.1575	1.1004	2.1859	2.8078	3.7419	2.4542	3.1148	1.7786		2.5272	3.0875	3.8167	3.1492	2.6236
H11	4.5353	3.4933	2.1743	1.1012	2.1744	5.5000	4.6989	3.8559	2.4435	2.5272		1.7734	2.5157	3.0886	2.5219
H12	4.0032	2.7823	2.1793	1.1012	2.1750	4.7319	4.5595	2.6593	2.5125	3.0875	1.7734		2.5054	2.5336	3.0894
H13	4.8233	4.1067	3.5304	2.1863	1.0977	5.5471	5.0261	4.3544	4.3393	3.8167	2.5157	2.5054		1.7814	1.7801
H14	3.2484	2.7898	2.8287	2.1854	1.0976	3.8482	3.5560	3.1089	3.8444	3.1492	3.0886	2.5336	1.7814		1.7778
H15	3.9121	3.5196	2.8401	2.1863	1.0978	4.7869	3.7636	4.1935	3.8105	2.6236	2.5219	3.0894	1.7801	1.7778

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	124.705	C1	C2	H8	119.883
C2	C1	H6	121.968	C2	C1	H7	121.791
C2	C3	C4	112.555	C2	C3	H9	109.100
C2	C3	H10	109.519	C3	C2	H8	115.411
C3	C4	C5	112.706	C3	C4	H11	108.663
C3	C4	H12	109.048	C4	C3	H9	108.347
C4	C3	H10	109.602	C4	C5	H13	110.617
C4	C5	H14	110.559	C4	C5	H15	110.613
C5	C4	H11	109.486	C5	C4	H12	109.526
H6	C1	H7	116.240	H9	C3	H10	107.586
H11	C4	H12	107.260	H13	C5	H14	108.480
H13	C5	H15	108.341	H14	C5	H15	108.149

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/STO-3G Charges (e)

Number	Element	Mulliken
1	C	-0.176
2	C	-0.077
3	C	-0.146
4	C	-0.135
5	C	-0.232
6	H	0.078
7	H	0.076
8	H	0.075
9	H	0.080
10	H	0.078
11	H	0.074
12	H	0.073
13	H	0.076
14	H	0.080
15	H	0.075

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

	x	y	z	Total
	-0.258	0.160	-0.013	0.304
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-31.246	-0.772	-0.203
y	-0.772	-31.153	-0.238
z	-0.203	-0.238	-29.906

Traceless
	x	y	z
x	-0.716	-0.772	-0.203
y	-0.772	-0.577	-0.238
z	-0.203	-0.238	1.293

Polar
3z²-r²	2.586
x²-y²	-0.092
xy	-0.772
xz	-0.203
yz	-0.238

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

	x	y	z
x	4.758	-1.107	0.167
y	-1.107	3.690	-0.341
z	0.167	-0.341	3.828

<r²> (average value of r²) Å²

<r²>	152.529
(<r²>)^1/2	12.350

	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/STO-3G

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

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