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/6-31G*

	hartrees
Energy at 0K	-196.401113
Energy at 298.15K	-196.411139
HF Energy	-196.401113
Nuclear repulsion energy	168.130867

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/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3146	3121	27.60
2	A	3071	3046	9.34
3	A	3045	3021	38.70
4	A	3029	3004	43.68
5	A	3024	3000	62.61
6	A	2989	2965	24.08
7	A	2971	2947	18.10
8	A	2963	2939	32.94
9	A	2950	2926	26.22
10	A	2922	2898	26.59
11	A	1671	1657	9.06
12	A	1503	1490	2.54
13	A	1492	1480	4.97
14	A	1486	1474	0.35
15	A	1472	1460	1.64
16	A	1438	1426	0.67
17	A	1400	1389	0.42
18	A	1357	1346	1.67
19	A	1310	1300	0.59
20	A	1302	1291	0.61
21	A	1278	1268	8.49
22	A	1248	1238	0.11
23	A	1175	1166	0.37
24	A	1088	1080	0.67
25	A	1024	1016	6.22
26	A	1007	999	1.68
27	A	1001	993	7.47
28	A	928	921	0.33
29	A	893	886	31.03
30	A	868	861	5.81
31	A	860	853	0.14
32	A	739	734	2.46
33	A	623	618	6.48
34	A	425	422	1.42
35	A	372	369	0.08
36	A	246	244	0.02
37	A	225	224	0.07
38	A	103	103	0.03
39	A	95	95	0.05

Unscaled Zero Point Vibrational Energy (zpe) 29370.2 cm^-1
Scaled (by 0.9919) Zero Point Vibrational Energy (zpe) 29132.3 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/6-31G*

A	B	C
0.60009	0.06901	0.06798

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

Geometric Data calculated at BLYP/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.509	-0.218	-0.306
C2	1.433	0.343	0.272
C3	0.076	-0.314	0.438
C4	-1.068	0.451	-0.284
C5	-2.455	-0.199	-0.081
H6	3.460	0.316	-0.403
H7	2.484	-1.238	-0.706
H8	1.508	1.371	0.656
H9	0.120	-1.353	0.067
H10	-0.171	-0.375	1.517
H11	-1.093	1.495	0.079
H12	-0.836	0.506	-1.362
H13	-3.244	0.365	-0.606
H14	-2.472	-1.233	-0.464
H15	-2.726	-0.236	0.988

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.3453	2.5468	3.6393	4.9695	1.0944	1.0958	2.1103	2.6716	3.2455	4.0079	3.5817	5.7905	5.0863	5.3935
C2	1.3453		1.5166	2.5637	3.9409	2.1371	2.1366	1.0993	2.1550	2.1533	2.7827	2.8005	4.7582	4.2749	4.2597
C3	2.5468	1.5166		1.5534	2.5859	3.5435	2.8225	2.2219	1.1049	1.1081	2.1833	2.1781	3.5456	2.8551	2.8566
C4	3.6393	2.5637	1.5534		1.5449	4.5315	3.9559	2.8925	2.1881	2.1744	1.1058	1.1046	2.2014	2.2000	2.2003
C5	4.9695	3.9409	2.5859	1.5449		5.9460	5.0862	4.3259	2.8258	2.7927	2.1788	2.1820	1.1029	1.1037	1.1038
H6	1.0944	2.1371	3.5435	4.5315	5.9460		1.8595	2.4585	3.7632	4.1649	4.7283	4.4057	6.7072	6.1313	6.3648
H7	1.0958	2.1366	2.8225	3.9559	5.0862	1.8595		3.1009	2.4903	3.5692	4.5701	3.8072	5.9493	4.9624	5.5703
H8	2.1103	1.0993	2.2219	2.8925	4.3259	2.4585	3.1009		3.1137	2.5707	2.6678	3.2118	5.0187	4.8867	4.5415
H9	2.6716	2.1550	1.1049	2.1881	2.8258	3.7632	2.4903	3.1137		1.7732	3.0959	2.5322	3.8368	2.6486	3.1935
H10	3.2455	2.1533	1.1081	2.1744	2.7927	4.1649	3.5692	2.5707	1.7732		2.5328	3.0833	3.8074	3.1553	2.6129
H11	4.0079	2.7827	2.1833	1.1058	2.1788	4.7283	4.5701	2.6678	3.0959	2.5328		1.7666	2.5239	3.1047	2.5479
H12	3.5817	2.8005	2.1781	1.1046	2.1820	4.4057	3.8072	3.2118	2.5322	3.0833	1.7666		2.5281	2.5513	3.1068
H13	5.7905	4.7582	3.5456	2.2014	1.1029	6.7072	5.9493	5.0187	3.8368	3.8074	2.5239	2.5281		1.7807	1.7812
H14	5.0863	4.2749	2.8551	2.2000	1.1037	6.1313	4.9624	4.8867	2.6486	3.1553	3.1047	2.5513	1.7807		1.7802
H15	5.3935	4.2597	2.8566	2.2003	1.1038	6.3648	5.5703	4.5415	3.1935	2.6129	2.5479	3.1068	1.7812	1.7802

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	125.618	C1	C2	H8	119.024
C2	C1	H6	121.980	C2	C1	H7	121.820
C2	C3	C4	113.241	C2	C3	H9	109.572
C2	C3	H10	109.258	C3	C2	H8	115.353
C3	C4	C5	113.149	C3	C4	H11	109.220
C3	C4	H12	108.887	C4	C3	H9	109.638
C4	C3	H10	108.404	C4	C5	H13	111.395
C4	C5	H14	111.233	C4	C5	H15	111.252
C5	C4	H11	109.454	C5	C4	H12	109.768
H6	C1	H7	116.199	H9	C3	H10	106.498
H11	C4	H12	106.120	H13	C5	H14	107.615
H13	C5	H15	107.647	H14	C5	H15	107.506

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.308
2	C	-0.014
3	C	-0.259
4	C	-0.211
5	C	-0.403
6	H	0.118
7	H	0.114
8	H	0.098
9	H	0.117
10	H	0.122
11	H	0.116
12	H	0.124
13	H	0.129
14	H	0.129
15	H	0.128

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

	x	y	z	Total
	-0.364	0.080	0.072	0.379
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.530	0.161	-0.472
y	0.161	-32.523	0.932
z	-0.472	0.932	-33.863

Traceless
	x	y	z
x	-0.337	0.161	-0.472
y	0.161	1.173	0.932
z	-0.472	0.932	-0.836

Polar
3z²-r²	-1.673
x²-y²	-1.007
xy	0.161
xz	-0.472
yz	0.932

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

	x	y	z
x	10.760	-0.296	-0.946
y	-0.296	7.345	0.645
z	-0.946	0.645	6.356

<r²> (average value of r²) Å²

<r²>	182.088
(<r²>)^1/2	13.494

Conformer 2 (C1)

Jump to S1C1

Energy calculated at BLYP/6-31G*

	hartrees
Energy at 0K	-196.400649
Energy at 298.15K	-196.410750
HF Energy	-196.400649
Nuclear repulsion energy	171.335510

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/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3146	3121	26.42
2	A	3071	3046	9.02
3	A	3041	3017	41.09
4	A	3038	3013	39.43
5	A	3025	3001	45.00
6	A	2983	2959	40.42
7	A	2973	2949	27.60
8	A	2967	2942	24.11
9	A	2947	2923	32.24
10	A	2929	2905	30.56
11	A	1670	1656	7.21
12	A	1502	1490	1.92
13	A	1493	1481	6.14
14	A	1481	1469	0.18
15	A	1471	1459	3.75
16	A	1438	1427	0.60
17	A	1403	1392	2.97
18	A	1354	1343	9.54
19	A	1334	1323	2.50
20	A	1303	1292	1.63
21	A	1269	1259	0.21
22	A	1236	1226	1.77
23	A	1171	1161	0.41
24	A	1075	1067	4.81
25	A	1038	1029	2.87
26	A	1006	998	8.80
27	A	995	987	1.63
28	A	909	901	0.89
29	A	894	887	32.96
30	A	871	864	0.30
31	A	838	831	1.73
32	A	758	751	3.66
33	A	625	620	6.12
34	A	423	419	0.36
35	A	379	376	1.61
36	A	293	291	0.18
37	A	218	217	0.17
38	A	121	120	0.02
39	A	92	91	0.06

Unscaled Zero Point Vibrational Energy (zpe) 29388.4 cm^-1
Scaled (by 0.9919) Zero Point Vibrational Energy (zpe) 29150.3 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/6-31G*

A	B	C
0.30044	0.09674	0.08274

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

Geometric Data calculated at BLYP/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.144	0.575	0.118
C2	-1.207	-0.240	-0.400
C3	-0.076	-0.896	0.369
C4	1.340	-0.530	-0.162
C5	1.715	0.956	0.025
H6	-2.937	1.011	-0.498
H7	-2.159	0.836	1.182
H8	-1.236	-0.469	-1.476
H9	-0.195	-1.996	0.309
H10	-0.154	-0.629	1.439
H11	2.084	-1.164	0.353
H12	1.403	-0.795	-1.234
H13	2.727	1.163	-0.359
H14	1.010	1.619	-0.503
H15	1.698	1.238	1.092

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.3455	2.5501	3.6655	3.8786	1.0945	1.0957	2.1102	3.2314	2.6753	4.5776	4.0355	4.9301	3.3795	4.0187
C2	1.3455		1.5170	2.5745	3.1859	2.1373	2.1368	1.0997	2.1470	2.1549	3.5005	2.7958	4.1777	2.8950	3.5852
C3	2.5501	1.5170		1.5562	2.5998	3.5459	2.8278	2.2204	1.1075	1.1051	2.1769	2.1837	3.5543	2.8751	2.8686
C4	3.6655	2.5745	1.5562		1.5442	4.5584	3.9886	2.8922	2.1745	2.1911	1.1050	1.1060	2.1978	2.2006	2.1973
C5	3.8786	3.1859	2.5998	1.5442		4.6811	4.0441	3.6043	3.5278	2.8288	2.1769	2.1791	1.1029	1.1021	1.1039
H6	1.0945	2.1373	3.5459	4.5584	4.6811		1.8594	2.4579	4.1485	3.7668	5.5376	4.7582	5.6682	3.9931	4.9052
H7	1.0957	2.1368	2.8278	3.9886	4.0441	1.8594		3.1009	3.5542	2.4965	4.7627	4.6022	5.1339	3.6728	3.8785
H8	2.1102	1.0997	2.2204	2.8922	3.6043	2.4579	3.1009		2.5691	3.1129	3.8537	2.6702	4.4295	3.2170	4.2565
H9	3.2314	2.1470	1.1075	2.1745	3.5278	4.1485	3.5542	2.5691		1.7732	2.4271	2.5259	4.3554	3.8960	3.8286
H10	2.6753	2.1549	1.1051	2.1911	2.8288	3.7668	2.4965	3.1129	1.7732		2.5436	3.0971	3.8398	3.1901	2.6525
H11	4.5776	3.5005	2.1769	1.1050	2.1769	5.5376	4.7627	3.8537	2.4271	2.5436		1.7660	2.5169	3.1032	2.5427
H12	4.0355	2.7958	2.1837	1.1060	2.1791	4.7582	4.6022	2.6702	2.5259	3.0971	1.7660		2.5202	2.5524	3.1035
H13	4.9301	4.1777	3.5543	2.1978	1.1029	5.6682	5.1339	4.4295	4.3554	3.8398	2.5169	2.5202		1.7832	1.7813
H14	3.3795	2.8950	2.8751	2.2006	1.1021	3.9931	3.6728	3.2170	3.8960	3.1901	3.1032	2.5524	1.7832		1.7785
H15	4.0187	3.5852	2.8686	2.1973	1.1039	4.9052	3.8785	4.2565	3.8286	2.6525	2.5427	3.1035	1.7813	1.7785

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	125.856	C1	C2	H8	118.966
C2	C1	H6	121.974	C2	C1	H7	121.829
C2	C3	C4	113.796	C2	C3	H9	108.781
C2	C3	H10	109.530	C3	C2	H8	115.177
C3	C4	C5	113.972	C3	C4	H11	108.591
C3	C4	H12	109.048	C4	C3	H9	108.262
C4	C3	H10	109.676	C4	C5	H13	111.158
C4	C5	H14	111.423	C4	C5	H15	111.053
C5	C4	H11	109.397	C5	C4	H12	109.508
H6	C1	H7	116.196	H9	C3	H10	106.531
H11	C4	H12	106.019	H13	C5	H14	107.937
H13	C5	H15	107.637	H14	C5	H15	107.454

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.308
2	C	-0.009
3	C	-0.261
4	C	-0.215
5	C	-0.399
6	H	0.118
7	H	0.115
8	H	0.098
9	H	0.122
10	H	0.117
11	H	0.115
12	H	0.116
13	H	0.126
14	H	0.139
15	H	0.126

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

	x	y	z	Total
	0.257	-0.221	-0.053	0.344
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.707	-1.032	0.338
y	-1.032	-33.725	0.376
z	0.338	0.376	-32.185

Traceless
	x	y	z
x	-0.752	-1.032	0.338
y	-1.032	-0.779	0.376
z	0.338	0.376	1.532

Polar
3z²-r²	3.063
x²-y²	0.018
xy	-1.032
xz	0.338
yz	0.376

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

	x	y	z
x	9.390	-1.448	-0.156
y	-1.448	7.389	0.450
z	-0.156	0.450	7.368

<r²> (average value of r²) Å²

<r²>	156.758
(<r²>)^1/2	12.520

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

using model chemistry: BLYP/6-31G*

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/6-31G*

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

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