CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	no	C1	¹A
1	2	yes	C1	¹A

Conformer 1 (C1)

Jump to S1C2

Energy calculated at PBEPBE/3-21G

	hartrees
Energy at 0K	-195.179800
Energy at 298.15K	-195.189926
Nuclear repulsion energy	168.602397

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 PBEPBE/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3162	3133	19.09
2	A	3079	3051	3.95
3	A	3065	3038	32.66
4	A	3054	3026	40.90
5	A	3053	3025	29.44
6	A	3025	2997	4.58
7	A	3004	2976	6.02
8	A	2980	2953	31.00
9	A	2976	2949	18.12
10	A	2956	2929	14.95
11	A	1665	1650	9.51
12	A	1524	1510	7.51
13	A	1520	1506	9.33
14	A	1505	1492	3.00
15	A	1488	1474	3.43
16	A	1457	1444	1.74
17	A	1410	1397	5.20
18	A	1344	1332	1.57
19	A	1329	1317	0.75
20	A	1316	1304	0.11
21	A	1292	1280	0.24
22	A	1268	1257	0.19
23	A	1185	1174	1.08
24	A	1100	1090	4.52
25	A	1040	1030	9.23
26	A	1017	1007	0.21
27	A	1006	996	12.74
28	A	936	928	0.64
29	A	916	908	47.54
30	A	882	874	9.92
31	A	875	867	3.82
32	A	748	741	5.21
33	A	632	627	11.66
34	A	435	431	1.18
35	A	378	374	0.24
36	A	251	249	0.03
37	A	233	231	0.21
38	A	104	103	0.01
39	A	89	89	0.09

Unscaled Zero Point Vibrational Energy (zpe) 29647.8 cm^-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 29378.0 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 PBEPBE/3-21G

A	B	C
0.57952	0.07020	0.06945

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

Geometric Data calculated at PBEPBE/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.469	-0.231	-0.323
C2	1.424	0.350	0.285
C3	0.071	-0.299	0.479
C4	-1.043	0.443	-0.313
C5	-2.431	-0.197	-0.085
H6	3.423	0.288	-0.458
H7	2.408	-1.256	-0.706
H8	1.512	1.381	0.657
H9	0.110	-1.356	0.152
H10	-0.201	-0.290	1.555
H11	-1.064	1.505	0.000
H12	-0.785	0.422	-1.388
H13	-3.213	0.335	-0.654
H14	-2.427	-1.254	-0.408
H15	-2.701	-0.167	0.987

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.3418	2.5300	3.5768	4.9063	1.0942	1.0959	2.1147	2.6568	3.2648	3.9493	3.4860	5.7202	5.0029	5.3336
C2	1.3418		1.5130	2.5401	3.9109	2.1341	2.1281	1.0994	2.1572	2.1589	2.7569	2.7718	4.7309	4.2286	4.2153
C3	2.5300	1.5130		1.5556	2.5667	3.5301	2.7894	2.2210	1.1067	1.1096	2.1843	2.1770	3.5315	2.8176	2.8206
C4	3.5768	2.5401	1.5556		1.5451	4.4715	3.8667	2.8900	2.1866	2.1763	1.1072	1.1058	2.1990	2.1917	2.1925
C5	4.9063	3.9109	2.5667	1.5451		5.8861	4.9921	4.3118	2.8025	2.7700	2.1851	2.1885	1.1043	1.1052	1.1053
H6	1.0942	2.1341	3.5301	4.4715	5.8861		1.8644	2.4673	3.7488	4.1857	4.6711	4.3118	6.6392	6.0502	6.3083
H7	1.0959	2.1281	2.7894	3.8667	4.9921	1.8644		3.0999	2.4549	3.5844	4.4910	3.6711	5.8422	4.8440	5.4905
H8	2.1147	1.0994	2.2210	2.8900	4.3118	2.4673	3.0999		3.1163	2.5562	2.6612	3.2216	5.0142	4.8576	4.5006
H9	2.6568	2.1572	1.1067	2.1866	2.8025	3.7488	2.4549	3.1163		1.7891	3.0956	2.5165	3.8147	2.5999	3.1636
H10	3.2648	2.1589	1.1096	2.1763	2.7700	4.1857	3.5844	2.5562	1.7891		2.5267	3.0837	3.7876	3.1210	2.5667
H11	3.9493	2.7569	2.1843	1.1072	2.1851	4.6711	4.4910	2.6612	3.0956	2.5267		1.7822	2.5330	3.1045	2.5394
H12	3.4860	2.7718	2.1770	1.1058	2.1885	4.3118	3.6711	3.2216	2.5165	3.0837	1.7822		2.5378	2.5425	3.1070
H13	5.7202	4.7309	3.5315	2.1990	1.1043	6.6392	5.8422	5.0142	3.8147	3.7876	2.5330	2.5378		1.7904	1.7908
H14	5.0029	4.2286	2.8176	2.1917	1.1052	6.0502	4.8440	4.8576	2.5999	3.1210	3.1045	2.5425	1.7904		1.7895
H15	5.3336	4.2153	2.8206	2.1925	1.1053	6.3083	5.4905	4.5006	3.1636	2.5667	2.5394	3.1070	1.7908	1.7895

picture of 1-pentene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.695	C1	C2	H8	119.733
C2	C1	H6	122.014	C2	C1	H7	121.290
C2	C3	C4	111.735	C2	C3	H9	109.891
C2	C3	H10	109.856	C3	C2	H8	115.551
C3	C4	C5	111.747	C3	C4	H11	109.069
C3	C4	H12	108.588	C4	C3	H9	109.276
C4	C3	H10	108.326	C4	C5	H13	111.107
C4	C5	H14	110.474	C4	C5	H15	110.528
C5	C4	H11	109.844	C5	C4	H12	110.194
H6	C1	H7	116.695	H9	C3	H10	107.655
H11	C4	H12	107.282	H13	C5	H14	108.255
H13	C5	H15	108.280	H14	C5	H15	108.098

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.400
2	C	-0.157
3	C	-0.451
4	C	-0.402
5	C	-0.595
6	H	0.193
7	H	0.188
8	H	0.191
9	H	0.205
10	H	0.211
11	H	0.201
12	H	0.212
13	H	0.203
14	H	0.201
15	H	0.200

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

	x	y	z	Total
	-0.364	0.072	0.034	0.373
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.081	0.253	-0.770
y	0.253	-32.258	1.098
z	-0.770	1.098	-34.080

Traceless
	x	y	z
x	0.088	0.253	-0.770
y	0.253	1.323	1.098
z	-0.770	1.098	-1.410

Polar
3z²-r²	-2.821
x²-y²	-0.823
xy	0.253
xz	-0.770
yz	1.098

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

	x	y	z
x	10.065	-0.295	-1.012
y	-0.295	6.909	0.676
z	-1.012	0.676	5.913

<r²> (average value of r²) Å²

<r²>	179.421
(<r²>)^1/2	13.395

Conformer 2 (C1)

Jump to S1C1

Energy calculated at PBEPBE/3-21G

	hartrees
Energy at 0K	-195.180178
Energy at 298.15K	-195.190393
HF Energy	-195.180178
Nuclear repulsion energy	172.553071

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 PBEPBE/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3161	3132	17.98
2	A	3078	3050	4.09
3	A	3063	3035	31.18
4	A	3062	3034	24.14
5	A	3051	3023	30.91
6	A	3018	2990	16.24
7	A	3007	2980	16.62
8	A	2979	2952	19.28
9	A	2974	2947	23.25
10	A	2960	2933	20.76
11	A	1664	1648	7.58
12	A	1526	1512	5.10
13	A	1516	1502	10.90
14	A	1500	1486	2.90
15	A	1486	1473	8.26
16	A	1456	1443	2.46
17	A	1409	1396	9.98
18	A	1357	1344	1.74
19	A	1336	1324	1.24
20	A	1319	1307	0.72
21	A	1280	1268	0.85
22	A	1253	1242	2.94
23	A	1180	1170	0.88
24	A	1090	1080	4.61
25	A	1049	1039	5.60
26	A	1015	1006	3.80
27	A	1007	998	10.87
28	A	918	909	53.62
29	A	915	906	2.70
30	A	885	876	1.58
31	A	852	844	3.01
32	A	771	764	6.62
33	A	636	630	10.89
34	A	430	426	0.52
35	A	387	383	3.21
36	A	298	296	0.14
37	A	223	221	0.29
38	A	127	126	0.02
39	A	90	89	0.05

Unscaled Zero Point Vibrational Energy (zpe) 29661.4 cm^-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 29391.4 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 PBEPBE/3-21G

A	B	C
0.28895	0.10279	0.08624

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

Geometric Data calculated at PBEPBE/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.063	0.588	0.112
C2	-1.181	-0.288	-0.393
C3	-0.054	-0.930	0.386
C4	1.339	-0.516	-0.173
C5	1.605	0.993	0.018
H6	-2.853	1.033	-0.499
H7	-2.027	0.888	1.166
H8	-1.238	-0.568	-1.455
H9	-0.148	-2.034	0.330
H10	-0.122	-0.638	1.452
H11	2.123	-1.105	0.339
H12	1.384	-0.772	-1.250
H13	2.577	1.285	-0.417
H14	0.807	1.584	-0.463
H15	1.615	1.246	1.095

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.3422	2.5328	3.5878	3.6910	1.0943	1.0958	2.1155	3.2536	2.6578	4.5208	3.9480	4.7211	3.0908	3.8631
C2	1.3422		1.5131	2.5398	3.0937	2.1344	2.1283	1.0997	2.1531	2.1559	3.4810	2.7473	4.0737	2.7310	3.5192
C3	2.5328	1.5131		1.5576	2.5662	3.5323	2.7938	2.2189	1.1089	1.1069	2.1844	2.1842	3.5319	2.7895	2.8325
C4	3.5878	2.5398	1.5576		1.5437	4.4816	3.8851	2.8788	2.1842	2.1889	1.1064	1.1075	2.1987	2.1853	2.1878
C5	3.6910	3.0937	2.5662	1.5437		4.4887	3.8104	3.5624	3.5116	2.7745	2.1847	2.1843	1.1042	1.1039	1.1055
H6	1.0943	2.1344	3.5323	4.4816	4.4887		1.8646	2.4678	4.1728	3.7498	5.4809	4.6672	5.4368	3.7014	4.7493
H7	1.0958	2.1283	2.7938	3.8851	3.8104	1.8646		3.1004	3.5722	2.4574	4.6773	4.4975	4.8844	3.3415	3.6606
H8	2.1155	1.0997	2.2189	2.8788	3.5624	2.4678	3.1004		2.5538	3.1146	3.8473	2.6382	4.3665	3.1299	4.2348
H9	3.2536	2.1531	1.1089	2.1842	3.5116	4.1728	3.5722	2.5538		1.7903	2.4536	2.5374	4.3589	3.8245	3.8012
H10	2.6578	2.1559	1.1069	2.1889	2.7745	3.7498	2.4574	3.1146	1.7903		2.5488	3.0961	3.8046	3.0766	2.5876
H11	4.5208	3.4810	2.1844	1.1064	2.1847	5.4809	4.6773	3.8473	2.4536	2.5488		1.7834	2.5480	3.0995	2.5211
H12	3.9480	2.7473	2.1842	1.1075	2.1843	4.6672	4.4975	2.6382	2.5374	3.0961	1.7834		2.5195	2.5501	3.1017
H13	4.7211	4.0737	3.5319	2.1987	1.1042	5.4368	4.8844	4.3665	4.3589	3.8046	2.5480	2.5195		1.7959	1.7917
H14	3.0908	2.7310	2.7895	2.1853	1.1039	3.7014	3.3415	3.1299	3.8245	3.0766	3.0995	2.5501	1.7959		1.7872
H15	3.8631	3.5192	2.8325	2.1878	1.1055	4.7493	3.6606	4.2348	3.8012	2.5876	2.5211	3.1017	1.7917	1.7872

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	124.906	C1	C2	H8	119.737
C2	C1	H6	122.002	C2	C1	H7	121.281
C2	C3	C4	111.597	C2	C3	H9	109.441
C2	C3	H10	109.770	C3	C2	H8	115.343
C3	C4	C5	111.682	C3	C4	H11	108.989
C3	C4	H12	108.913	C4	C3	H9	108.837
C4	C3	H10	109.310	C4	C5	H13	111.189
C4	C5	H14	110.151	C4	C5	H15	110.248
C5	C4	H11	109.958	C5	C4	H12	109.863
H6	C1	H7	116.716	H9	C3	H10	107.802
H11	C4	H12	107.328	H13	C5	H14	108.843
H13	C5	H15	108.353	H14	C5	H15	107.974

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.400
2	C	-0.153
3	C	-0.453
4	C	-0.408
5	C	-0.590
6	H	0.193
7	H	0.189
8	H	0.191
9	H	0.213
10	H	0.204
11	H	0.203
12	H	0.200
13	H	0.198
14	H	0.215
15	H	0.197

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

	x	y	z	Total
	0.223	-0.167	-0.048	0.283
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.633	-1.377	0.461
y	-1.377	-33.617	0.561
z	0.461	0.561	-31.991

Traceless
	x	y	z
x	-0.829	-1.377	0.461
y	-1.377	-0.804	0.561
z	0.461	0.561	1.634

Polar
3z²-r²	3.267
x²-y²	-0.016
xy	-1.377
xz	0.461
yz	0.561

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

	x	y	z
x	8.625	-1.451	-0.086
y	-1.451	7.019	0.506
z	-0.086	0.506	6.886

<r²> (average value of r²) Å²

<r²>	151.744
(<r²>)^1/2	12.318

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

using model chemistry: PBEPBE/3-21G

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

	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: PBEPBE/3-21G

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

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