CCCBDB calculation results Page

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

Conformer 1 (C1)

Jump to S1C2

Energy calculated at BLYP/6-311G*

	hartrees
Energy at 0K	-196.450023
Energy at 298.15K	-196.460064
Nuclear repulsion energy	168.379238

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 BLYP/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3121	3114	32.82
2	A	3044	3037	11.20
3	A	3028	3020	45.64
4	A	3009	3002	52.01
5	A	3006	2998	76.10
6	A	2974	2966	20.05
7	A	2956	2949	24.99
8	A	2949	2941	36.20
9	A	2940	2932	25.79
10	A	2914	2907	25.86
11	A	1653	1649	12.46
12	A	1490	1486	6.96
13	A	1482	1478	7.74
14	A	1473	1470	0.95
15	A	1458	1455	2.55
16	A	1426	1422	1.17
17	A	1387	1384	2.04
18	A	1345	1342	1.20
19	A	1309	1306	0.64
20	A	1297	1294	0.33
21	A	1275	1272	3.05
22	A	1246	1242	0.13
23	A	1169	1166	0.32
24	A	1083	1081	0.72
25	A	1020	1018	7.66
26	A	1002	999	0.20
27	A	994	991	13.57
28	A	924	921	0.50
29	A	889	887	38.09
30	A	866	864	8.86
31	A	858	856	0.33
32	A	735	733	2.43
33	A	621	620	10.05
34	A	428	427	1.37
35	A	373	372	0.21
36	A	242	242	0.03
37	A	226	225	0.08
38	A	102	102	0.04
39	A	95	95	0.05

Unscaled Zero Point Vibrational Energy (zpe) 29204.0 cm^-1
Scaled (by 0.9975) Zero Point Vibrational Energy (zpe) 29131.0 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 BLYP/6-311G*

A	B	C
0.60272	0.06913	0.06811

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

Geometric Data calculated at BLYP/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.501	-0.217	-0.307
C2	1.430	0.341	0.273
C3	0.077	-0.313	0.437
C4	-1.065	0.450	-0.284
C5	-2.449	-0.197	-0.080
H6	3.450	0.315	-0.399
H7	2.472	-1.233	-0.712
H8	1.513	1.364	0.662
H9	0.118	-1.352	0.068
H10	-0.169	-0.375	1.513
H11	-1.089	1.493	0.076
H12	-0.834	0.506	-1.361
H13	-3.236	0.365	-0.604
H14	-2.469	-1.230	-0.462
H15	-2.722	-0.235	0.987

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.3395	2.5372	3.6279	4.9551	1.0921	1.0939	2.1013	2.6659	3.2359	3.9950	3.5708	5.7739	5.0747	5.3807
C2	1.3395		1.5117	2.5591	3.9321	2.1290	2.1290	1.0978	2.1516	2.1470	2.7774	2.7967	4.7479	4.2677	4.2520
C3	2.5372	1.5117		1.5518	2.5810	3.5314	2.8111	2.2192	1.1031	1.1063	2.1804	2.1753	3.5384	2.8517	2.8536
C4	3.6279	2.5591	1.5518		1.5417	4.5186	3.9408	2.8937	2.1848	2.1717	1.1036	1.1025	2.1960	2.1971	2.1976
C5	4.9551	3.9321	2.5810	1.5417		5.9299	5.0687	4.3222	2.8187	2.7869	2.1752	2.1784	1.1003	1.1013	1.1014
H6	1.0921	2.1290	3.5314	4.5186	5.9299		1.8576	2.4452	3.7551	4.1515	4.7136	4.3944	6.6893	6.1181	6.3495
H7	1.0939	2.1290	2.8111	3.9408	5.0687	1.8576		3.0907	2.4830	3.5591	4.5538	3.7913	5.9288	4.9480	5.5554
H8	2.1013	1.0978	2.2192	2.8937	4.3222	2.4452	3.0907		3.1105	2.5650	2.6699	3.2142	5.0148	4.8833	4.5378
H9	2.6659	2.1516	1.1031	2.1848	2.8187	3.7551	2.4830	3.1105		1.7683	3.0909	2.5297	3.8276	2.6439	3.1873
H10	3.2359	2.1470	1.1063	2.1717	2.7869	4.1515	3.5591	2.5650	1.7683		2.5304	3.0788	3.7995	3.1500	2.6101
H11	3.9950	2.7774	2.1804	1.1036	2.1752	4.7136	4.5538	2.6699	3.0909	2.5304		1.7621	2.5188	3.1001	2.5455
H12	3.5708	2.7967	2.1753	1.1025	2.1784	4.3944	3.7913	3.2142	2.5297	3.0788	1.7621		2.5227	2.5490	3.1023
H13	5.7739	4.7479	3.5384	2.1960	1.1003	6.6893	5.9288	5.0148	3.8276	3.7995	2.5188	2.5227		1.7756	1.7760
H14	5.0747	4.2677	2.8517	2.1971	1.1013	6.1181	4.9480	4.8833	2.6439	3.1500	3.1001	2.5490	1.7756		1.7757
H15	5.3807	4.2520	2.8536	2.1976	1.1014	6.3495	5.5554	4.5378	3.1873	2.6101	2.5455	3.1023	1.7760	1.7757

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	125.606	C1	C2	H8	118.781
C2	C1	H6	121.888	C2	C1	H7	121.741
C2	C3	C4	113.298	C2	C3	H9	109.757
C2	C3	H10	109.203	C3	C2	H8	115.610
C3	C4	C5	113.094	C3	C4	H11	109.231
C3	C4	H12	108.900	C4	C3	H9	109.602
C4	C3	H10	108.403	C4	C5	H13	111.345
C4	C5	H14	111.382	C4	C5	H15	111.411
C5	C4	H11	109.520	C5	C4	H12	109.828
H6	C1	H7	116.370	H9	C3	H10	106.332
H11	C4	H12	106.019	H13	C5	H14	107.510
H13	C5	H15	107.540	H14	C5	H15	107.444

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.403
2	C	-0.114
3	C	-0.411
4	C	-0.371
5	C	-0.586
6	H	0.186
7	H	0.180
8	H	0.167
9	H	0.191
10	H	0.195
11	H	0.187
12	H	0.196
13	H	0.198
14	H	0.193
15	H	0.193

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

	x	y	z	Total
	-0.340	0.089	0.071	0.359
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.521	0.134	-0.543
y	0.134	-33.343	1.140
z	-0.543	1.140	-34.878

Traceless
	x	y	z
x	-0.411	0.134	-0.543
y	0.134	1.356	1.140
z	-0.543	1.140	-0.946

Polar
3z²-r²	-1.891
x²-y²	-1.178
xy	0.134
xz	-0.543
yz	1.140

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

	x	y	z
x	11.553	-0.334	-0.890
y	-0.334	7.973	0.527
z	-0.890	0.527	7.127

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

Conformer 2 (C1)

Jump to S1C1

Energy calculated at BLYP/6-311G*

	hartrees
Energy at 0K	-196.449413
Energy at 298.15K	-196.459521
HF Energy	-196.449413
Nuclear repulsion energy	171.496122

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 BLYP/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3122	3114	31.47
2	A	3045	3037	11.05
3	A	3024	3017	45.93
4	A	3019	3011	49.15
5	A	3006	2998	54.33
6	A	2968	2961	42.48
7	A	2958	2951	32.48
8	A	2952	2945	28.72
9	A	2936	2929	29.91
10	A	2920	2913	31.05
11	A	1652	1648	10.31
12	A	1490	1486	4.08
13	A	1482	1479	9.92
14	A	1469	1466	0.64
15	A	1459	1455	6.24
16	A	1426	1422	1.53
17	A	1391	1387	5.23
18	A	1346	1343	4.55
19	A	1327	1323	1.20
20	A	1299	1296	1.05
21	A	1265	1261	0.12
22	A	1234	1231	1.41
23	A	1164	1161	0.29
24	A	1071	1068	4.79
25	A	1032	1030	3.52
26	A	998	996	8.18
27	A	992	990	6.95
28	A	904	902	1.27
29	A	889	886	41.79
30	A	869	867	0.35
31	A	833	831	3.19
32	A	753	751	3.74
33	A	622	620	9.58
34	A	425	424	0.44
35	A	380	379	1.61
36	A	293	292	0.25
37	A	216	215	0.07
38	A	118	118	0.02
39	A	90	90	0.06

Unscaled Zero Point Vibrational Energy (zpe) 29217.9 cm^-1
Scaled (by 0.9975) Zero Point Vibrational Energy (zpe) 29144.8 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 BLYP/6-311G*

A	B	C
0.30269	0.09641	0.08261

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

Geometric Data calculated at BLYP/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.135	0.579	0.116
C2	-1.209	-0.243	-0.396
C3	-0.080	-0.893	0.371
C4	1.335	-0.530	-0.163
C5	1.715	0.952	0.023
H6	-2.929	1.009	-0.500
H7	-2.141	0.850	1.175
H8	-1.250	-0.481	-1.468
H9	-0.196	-1.991	0.314
H10	-0.153	-0.627	1.439
H11	2.075	-1.166	0.351
H12	1.397	-0.797	-1.232
H13	2.722	1.156	-0.370
H14	1.011	1.618	-0.496
H15	1.711	1.234	1.087

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.3398	2.5408	3.6539	3.8694	1.0921	1.0938	2.1011	3.2251	2.6712	4.5635	4.0234	4.9160	3.3696	4.0207
C2	1.3398		1.5121	2.5712	3.1866	2.1289	2.1294	1.0981	2.1415	2.1523	3.4924	2.7926	4.1732	2.8988	3.5931
C3	2.5408	1.5121		1.5551	2.5972	3.5338	2.8171	2.2176	1.1054	1.1033	2.1719	2.1813	3.5494	2.8717	2.8713
C4	3.6539	2.5712	1.5551		1.5411	4.5452	3.9726	2.8960	2.1694	2.1884	1.1028	1.1040	2.1931	2.1981	2.1947
C5	3.8694	3.1866	2.5972	1.5411		4.6730	4.0260	3.6143	3.5209	2.8264	2.1739	2.1764	1.1004	1.0996	1.1016
H6	1.0921	2.1289	3.5338	4.5452	4.6730		1.8575	2.4440	4.1379	3.7602	5.5215	4.7442	5.6543	3.9862	4.9083
H7	1.0938	2.1294	2.8171	3.9726	4.0260	1.8575		3.0907	3.5491	2.4915	4.7458	4.5859	5.1124	3.6497	3.8721
H8	2.1011	1.0981	2.2176	2.8960	3.6143	2.4440	3.0907		2.5621	3.1102	3.8509	2.6760	4.4341	3.2341	4.2702
H9	3.2251	2.1415	1.1054	2.1694	3.5209	4.1379	3.5491	2.5621		1.7680	2.4162	2.5204	4.3460	3.8908	3.8256
H10	2.6712	2.1523	1.1033	2.1884	2.8264	3.7602	2.4915	3.1102	1.7680		2.5370	3.0927	3.8365	3.1848	2.6574
H11	4.5635	3.4924	2.1719	1.1028	2.1739	5.5215	4.7458	3.8509	2.4162	2.5370		1.7610	2.5165	3.0992	2.5376
H12	4.0234	2.7926	2.1813	1.1040	2.1764	4.7442	4.5859	2.6760	2.5204	3.0927	1.7610		2.5133	2.5547	3.0996
H13	4.9160	4.1732	3.5494	2.1931	1.1004	5.6543	5.1124	4.4341	4.3460	3.8365	2.5165	2.5133		1.7774	1.7759
H14	3.3696	2.8988	2.8717	2.1981	1.0996	3.9862	3.6497	3.2341	3.8908	3.1848	3.0992	2.5547	1.7774		1.7737
H15	4.0207	3.5931	2.8713	2.1947	1.1016	4.9083	3.8721	4.2702	3.8256	2.6574	2.5376	3.0996	1.7759	1.7737

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	125.869	C1	C2	H8	118.712
C2	C1	H6	121.857	C2	C1	H7	121.767
C2	C3	C4	113.917	C2	C3	H9	108.800
C2	C3	H10	109.776	C3	C2	H8	115.419
C3	C4	C5	114.033	C3	C4	H11	108.408
C3	C4	H12	109.059	C4	C3	H9	108.062
C4	C3	H10	109.645	C4	C5	H13	111.149
C4	C5	H14	111.598	C4	C5	H15	111.211
C5	C4	H11	109.501	C5	C4	H12	109.630
H6	C1	H7	116.375	H9	C3	H10	106.347
H11	C4	H12	105.885	H13	C5	H14	107.790
H13	C5	H15	107.511	H14	C5	H15	107.382

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.397
2	C	-0.122
3	C	-0.409
4	C	-0.379
5	C	-0.578
6	H	0.186
7	H	0.181
8	H	0.166
9	H	0.201
10	H	0.190
11	H	0.190
12	H	0.186
13	H	0.195
14	H	0.203
15	H	0.189

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

	x	y	z	Total
	0.264	-0.240	-0.048	0.360
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.667	-1.246	0.404
y	-1.246	-34.809	0.426
z	0.404	0.426	-32.909

Traceless
	x	y	z
x	-0.808	-1.246	0.404
y	-1.246	-1.021	0.426
z	0.404	0.426	1.829

Polar
3z²-r²	3.657
x²-y²	0.142
xy	-1.246
xz	0.404
yz	0.426

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

	x	y	z
x	10.199	-1.316	-0.236
y	-1.316	8.214	0.431
z	-0.236	0.431	7.935

<r²> (average value of r²) Å²

<r²>	157.472
(<r²>)^1/2	12.549

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

using model chemistry: BLYP/6-311G*

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

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

using model chemistry: BLYP/6-311G*

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

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