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 B3LYP/CEP-121G

	hartrees
Energy at 0K	-34.209838
Energy at 298.15K	-34.220000
Nuclear repulsion energy	95.074686

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 B3LYP/CEP-121G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3196	3114	41.06
2	A	3100	3021	9.09
3	A	3085	3006	54.55
4	A	3066	2988	65.88
5	A	3065	2987	97.55
6	A	3033	2956	17.21
7	A	3012	2935	7.27
8	A	2981	2905	22.20
9	A	2976	2900	82.82
10	A	2961	2885	26.81
11	A	1672	1629	15.11
12	A	1532	1493	9.97
13	A	1521	1482	8.16
14	A	1517	1478	1.08
15	A	1507	1469	2.93
16	A	1461	1424	1.87
17	A	1428	1392	4.29
18	A	1379	1344	1.20
19	A	1329	1295	0.48
20	A	1319	1285	0.66
21	A	1306	1273	1.34
22	A	1268	1236	0.15
23	A	1201	1171	0.55
24	A	1116	1088	1.27
25	A	1057	1030	4.70
26	A	1035	1008	7.50
27	A	1024	998	9.93
28	A	956	932	58.88
29	A	949	925	1.57
30	A	888	865	7.42
31	A	880	858	0.77
32	A	756	737	3.02
33	A	639	623	11.69
34	A	433	422	1.25
35	A	378	368	0.22
36	A	239	233	0.03
37	A	224	218	0.09
38	A	98	95	0.04
39	A	91	88	0.06

Unscaled Zero Point Vibrational Energy (zpe) 29837.7 cm^-1
Scaled (by 0.9745) Zero Point Vibrational Energy (zpe) 29076.8 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 B3LYP/CEP-121G

A	B	C
0.59930	0.06854	0.06743

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

Geometric Data calculated at B3LYP/CEP-121G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.518	-0.221	-0.305
C2	1.434	0.349	0.274
C3	0.075	-0.318	0.432
C4	-1.072	0.458	-0.285
C5	-2.459	-0.202	-0.078
H6	3.464	0.310	-0.395
H7	2.485	-1.236	-0.702
H8	1.513	1.371	0.658
H9	0.120	-1.348	0.045
H10	-0.174	-0.392	1.505
H11	-1.097	1.494	0.089
H12	-0.844	0.520	-1.360
H13	-3.249	0.362	-0.593
H14	-2.471	-1.229	-0.469
H15	-2.720	-0.248	0.989

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.3543	2.5535	3.6534	4.9826	1.0888	1.0908	2.1143	2.6727	3.2481	4.0201	3.6004	5.8034	5.0922	5.3959
C2	1.3543		1.5222	2.5699	3.9480	2.1381	2.1373	1.0947	2.1581	2.1563	2.7842	2.8085	4.7627	4.2767	4.2576
C3	2.5535	1.5222		1.5596	2.5879	3.5451	2.8169	2.2297	1.1005	1.1038	2.1854	2.1812	3.5444	2.8499	2.8513
C4	3.6534	2.5699	1.5596		1.5505	4.5401	3.9615	2.8987	2.1888	2.1757	1.1017	1.1003	2.2009	2.1996	2.2000
C5	4.9826	3.9480	2.5879	1.5505		5.9545	5.0897	4.3351	2.8252	2.7866	2.1820	2.1851	1.0986	1.0995	1.0997
H6	1.0888	2.1381	3.5451	4.5401	5.9545		1.8558	2.4584	3.7587	4.1642	4.7373	4.4200	6.7166	6.1320	6.3624
H7	1.0908	2.1373	2.8169	3.9615	5.0897	1.8558		3.0968	2.4826	3.5566	4.5724	3.8206	5.9533	4.9610	5.5616
H8	2.1143	1.0947	2.2297	2.8987	4.3351	2.4584	3.0968		3.1155	2.5829	2.6737	3.2168	5.0255	4.8886	4.5441
H9	2.6727	2.1581	1.1005	2.1888	2.8252	3.7587	2.4826	3.1155		1.7689	3.0917	2.5282	3.8316	2.6438	3.1889
H10	3.2481	2.1563	1.1038	2.1757	2.7866	4.1642	3.5566	2.5829	1.7689		2.5330	3.0801	3.7983	3.1419	2.6022
H11	4.0201	2.7842	2.1854	1.1017	2.1820	4.7373	4.5724	2.6737	3.0917	2.5330		1.7638	2.5255	3.1010	2.5458
H12	3.6004	2.8085	2.1812	1.1003	2.1851	4.4200	3.8206	3.2168	2.5282	3.0801	1.7638		2.5293	2.5497	3.1031
H13	5.8034	4.7627	3.5444	2.2009	1.0986	6.7166	5.9533	5.0255	3.8316	3.7983	2.5255	2.5293		1.7760	1.7764
H14	5.0922	4.2767	2.8499	2.1996	1.0995	6.1320	4.9610	4.8886	2.6438	3.1419	3.1010	2.5497	1.7760		1.7757
H15	5.3959	4.2576	2.8513	2.2000	1.0997	6.3624	5.5616	4.5441	3.1889	2.6022	2.5458	3.1031	1.7764	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	125.077	C1	C2	H8	119.011
C2	C1	H6	121.756	C2	C1	H7	121.508
C2	C3	C4	112.996	C2	C3	H9	109.693
C2	C3	H10	109.361	C3	C2	H8	115.910
C3	C4	C5	112.627	C3	C4	H11	109.193
C3	C4	H12	108.950	C4	C3	H9	109.524
C4	C3	H10	108.332	C4	C5	H13	111.221
C4	C5	H14	111.064	C4	C5	H15	111.085
C5	C4	H11	109.552	C5	C4	H12	109.873
H6	C1	H7	116.736	H9	C3	H10	106.734
H11	C4	H12	106.452	H13	C5	H14	107.799
H13	C5	H15	107.820	H14	C5	H15	107.690

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G Charges (e)

Number	Element	Mulliken
1	C	-0.414
2	C	0.147
3	C	-0.369
4	C	-0.206
5	C	-0.473
6	H	0.116
7	H	0.131
8	H	0.120
9	H	0.131
10	H	0.129
11	H	0.127
12	H	0.133
13	H	0.147
14	H	0.141
15	H	0.140

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

	x	y	z	Total
	-0.431	0.094	0.085	0.449
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.200	0.183	-0.597
y	0.183	-32.999	1.220
z	-0.597	1.220	-34.713

Traceless
	x	y	z
x	-0.344	0.183	-0.597
y	0.183	1.458	1.220
z	-0.597	1.220	-1.114

Polar
3z²-r²	-2.228
x²-y²	-1.201
xy	0.183
xz	-0.597
yz	1.220

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

	x	y	z
x	11.393	-0.475	-0.972
y	-0.475	8.014	0.580
z	-0.972	0.580	7.242

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3LYP/CEP-121G

	hartrees
Energy at 0K	-34.209270
Energy at 298.15K	-34.219498
HF Energy	-34.209270
Nuclear repulsion energy	96.778355

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 B3LYP/CEP-121G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3194	3113	39.86
2	A	3098	3019	7.78
3	A	3081	3003	55.95
4	A	3076	2998	63.91
5	A	3062	2984	68.67
6	A	3026	2949	40.05
7	A	3014	2937	34.89
8	A	2982	2906	16.90
9	A	2975	2899	75.33
10	A	2961	2886	33.19
11	A	1672	1630	12.61
12	A	1530	1491	5.47
13	A	1520	1482	11.75
14	A	1514	1476	1.02
15	A	1506	1468	6.32
16	A	1462	1424	2.44
17	A	1431	1395	7.42
18	A	1380	1345	3.88
19	A	1355	1320	1.09
20	A	1322	1288	0.61
21	A	1290	1257	0.23
22	A	1259	1227	1.75
23	A	1196	1166	0.42
24	A	1101	1073	5.01
25	A	1077	1050	2.62
26	A	1031	1005	13.23
27	A	1017	992	2.90
28	A	957	932	63.74
29	A	929	905	0.88
30	A	892	869	0.45
31	A	857	835	3.25
32	A	773	753	4.40
33	A	638	622	11.42
34	A	431	420	0.49
35	A	384	375	1.71
36	A	290	283	0.14
37	A	211	206	0.08
38	A	113	110	0.02
39	A	85	83	0.06

Unscaled Zero Point Vibrational Energy (zpe) 29847.0 cm^-1
Scaled (by 0.9745) Zero Point Vibrational Energy (zpe) 29085.9 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 B3LYP/CEP-121G

A	B	C
0.30005	0.09584	0.08213

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

Geometric Data calculated at B3LYP/CEP-121G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.149	0.574	0.121
C2	-1.206	-0.240	-0.408
C3	-0.075	-0.901	0.371
C4	1.345	-0.532	-0.163
C5	1.712	0.962	0.027
H6	-2.936	1.012	-0.491
H7	-2.160	0.821	1.183
H8	-1.233	-0.458	-1.481
H9	-0.193	-1.996	0.311
H10	-0.151	-0.630	1.435
H11	2.087	-1.160	0.354
H12	1.408	-0.794	-1.232
H13	2.718	1.173	-0.361
H14	1.001	1.616	-0.495
H15	1.697	1.238	1.092

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.3539	2.5568	3.6764	3.8816	1.0890	1.0907	2.1141	3.2351	2.6775	4.5832	4.0444	4.9275	3.3749	4.0216
C2	1.3539		1.5229	2.5793	3.1853	2.1380	2.1376	1.0951	2.1504	2.1588	3.5024	2.7959	4.1707	2.8848	3.5855
C3	2.5568	1.5229		1.5619	2.6042	3.5476	2.8230	2.2282	1.1032	1.1008	2.1778	2.1863	3.5550	2.8706	2.8692
C4	3.6764	2.5793	1.5619		1.5500	4.5636	3.9914	2.8971	2.1761	2.1916	1.1010	1.1022	2.1978	2.2003	2.1976
C5	3.8816	3.1853	2.6042	1.5500		4.6774	4.0434	3.6008	3.5298	2.8264	2.1801	2.1821	1.0987	1.0977	1.0999
H6	1.0890	2.1380	3.5476	4.5636	4.6774		1.8553	2.4579	4.1491	3.7634	5.5377	4.7632	5.6583	3.9838	4.9011
H7	1.0907	2.1376	2.8230	3.9914	4.0434	1.8553		3.0971	3.5443	2.4909	4.7590	4.6015	5.1287	3.6666	3.8803
H8	2.1141	1.0951	2.2282	2.8971	3.6008	2.4579	3.0971		2.5804	3.1150	3.8582	2.6746	4.4193	3.2040	4.2519
H9	3.2351	2.1504	1.1032	2.1761	3.5298	4.1491	3.5443	2.5804		1.7690	2.4286	2.5277	4.3554	3.8885	3.8258
H10	2.6775	2.1588	1.1008	2.1916	2.8264	3.7634	2.4909	3.1150	1.7690		2.5410	3.0935	3.8352	3.1778	2.6498
H11	4.5832	3.5024	2.1778	1.1010	2.1801	5.5377	4.7590	3.8582	2.4286	2.5410		1.7637	2.5211	3.0996	2.5390
H12	4.0444	2.7959	2.1863	1.1022	2.1821	4.7632	4.6015	2.6746	2.5277	3.0935	1.7637		2.5189	2.5526	3.1000
H13	4.9275	4.1707	3.5550	2.1978	1.0987	5.6583	5.1287	4.4193	4.3554	3.8352	2.5211	2.5189		1.7779	1.7768
H14	3.3749	2.8848	2.8706	2.2003	1.0977	3.9838	3.6666	3.2040	3.8885	3.1778	3.0996	2.5526	1.7779		1.7734
H15	4.0216	3.5855	2.8692	2.1976	1.0999	4.9011	3.8803	4.2519	3.8258	2.6498	2.5390	3.1000	1.7768	1.7734

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	125.327	C1	C2	H8	118.982
C2	C1	H6	121.754	C2	C1	H7	121.570
C2	C3	C4	113.462	C2	C3	H9	108.887
C2	C3	H10	109.681	C3	C2	H8	115.691
C3	C4	C5	113.618	C3	C4	H11	108.494
C3	C4	H12	109.080	C4	C3	H9	108.248
C4	C3	H10	109.570	C4	C5	H13	111.000
C4	C5	H14	111.258	C4	C5	H15	110.912
C5	C4	H11	109.477	C5	C4	H12	109.558
H6	C1	H7	116.675	H9	C3	H10	106.763
H11	C4	H12	106.354	H13	C5	H14	108.087
H13	C5	H15	107.827	H14	C5	H15	107.606

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G Charges (e)

Number	Element	Mulliken
1	C	-0.415
2	C	0.117
3	C	-0.341
4	C	-0.214
5	C	-0.476
6	H	0.117
7	H	0.129
8	H	0.119
9	H	0.140
10	H	0.134
11	H	0.134
12	H	0.127
13	H	0.142
14	H	0.153
15	H	0.136

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

	x	y	z	Total
	0.343	-0.244	-0.058	0.425
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.500	-1.313	0.392
y	-1.313	-34.519	0.431
z	0.392	0.431	-32.527

Traceless
	x	y	z
x	-0.978	-1.313	0.392
y	-1.313	-1.006	0.431
z	0.392	0.431	1.983

Polar
3z²-r²	3.967
x²-y²	0.019
xy	-1.313
xz	0.392
yz	0.431

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

	x	y	z
x	10.148	-1.393	-0.351
y	-1.393	8.237	0.479
z	-0.351	0.479	7.995

<r²> (average value of r²) Å²

<r²>	130.887
(<r²>)^1/2	11.441

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

using model chemistry: B3LYP/CEP-121G

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: B3LYP/CEP-121G

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

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