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	-196.415583
Energy at 298.15K	-196.425616
Nuclear repulsion energy	168.209752

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	3149	3125	25.55
2	A	3069	3045	7.87
3	A	3047	3024	36.78
4	A	3032	3009	41.07
5	A	3028	3004	59.01
6	A	2992	2969	23.68
7	A	2974	2951	13.28
8	A	2962	2940	35.41
9	A	2952	2930	26.40
10	A	2924	2901	25.17
11	A	1667	1654	9.32
12	A	1487	1476	2.23
13	A	1477	1466	4.51
14	A	1471	1459	0.33
15	A	1456	1445	1.70
16	A	1427	1416	0.66
17	A	1387	1376	0.36
18	A	1347	1337	1.77
19	A	1302	1292	0.60
20	A	1293	1283	0.45
21	A	1268	1258	8.42
22	A	1238	1229	0.10
23	A	1168	1159	0.39
24	A	1082	1074	0.59
25	A	1020	1012	6.51
26	A	1004	996	4.05
27	A	999	991	4.44
28	A	925	918	0.32
29	A	897	890	29.46
30	A	864	858	5.62
31	A	855	849	0.11
32	A	736	730	2.50
33	A	623	619	6.21
34	A	425	422	1.42
35	A	372	369	0.07
36	A	246	244	0.02
37	A	225	223	0.06
38	A	103	103	0.02
39	A	95	94	0.05

Unscaled Zero Point Vibrational Energy (zpe) 29294.1 cm^-1
Scaled (by 0.9923) Zero Point Vibrational Energy (zpe) 29068.5 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
0.60226	0.06903	0.06797

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	2.505	-0.216	-0.306
C2	1.430	0.342	0.274
C3	0.077	-0.316	0.433
C4	-1.066	0.451	-0.285
C5	-2.451	-0.197	-0.078
H6	3.455	0.317	-0.395
H7	2.476	-1.233	-0.710
H8	1.508	1.367	0.663
H9	0.121	-1.354	0.057
H10	-0.173	-0.384	1.511
H11	-1.088	1.494	0.081
H12	-0.836	0.509	-1.363
H13	-3.240	0.368	-0.600
H14	-2.470	-1.230	-0.464
H15	-2.718	-0.237	0.991

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.3432	2.5400	3.6334	4.9610	1.0930	1.0947	2.1066	2.6666	3.2402	3.9984	3.5790	5.7820	5.0795	5.3820
C2	1.3432		1.5130	2.5603	3.9337	2.1332	2.1316	1.0987	2.1536	2.1507	2.7758	2.8006	4.7508	4.2689	4.2494
C3	2.5400	1.5130		1.5529	2.5817	3.5354	2.8108	2.2214	1.1046	1.1082	2.1817	2.1776	3.5407	2.8505	2.8515
C4	3.6334	2.5603	1.5529		1.5424	4.5249	3.9451	2.8922	2.1871	2.1723	1.1054	1.1042	2.1977	2.1974	2.1977
C5	4.9610	3.9337	2.5817	1.5424		5.9366	5.0736	4.3207	2.8228	2.7836	2.1776	2.1807	1.1018	1.1029	1.1031
H6	1.0930	2.1332	3.5354	4.5249	5.9366		1.8602	2.4522	3.7568	4.1578	4.7176	4.4034	6.6983	6.1238	6.3514
H7	1.0947	2.1316	2.8108	3.9451	5.0736	1.8602		3.0952	2.4794	3.5590	4.5569	3.7989	5.9366	4.9515	5.5554
H8	2.1066	1.0987	2.2214	2.8922	4.3207	2.4522	3.0952		3.1137	2.5712	2.6640	3.2150	5.0135	4.8825	4.5327
H9	2.6666	2.1536	1.1046	2.1871	2.8228	3.7568	2.4794	3.1137		1.7725	3.0941	2.5302	3.8326	2.6450	3.1907
H10	3.2402	2.1507	1.1082	2.1723	2.7836	4.1578	3.5590	2.5712	1.7725		2.5317	3.0816	3.7980	3.1448	2.6021
H11	3.9984	2.7758	2.1817	1.1054	2.1776	4.7176	4.5569	2.6640	3.0941	2.5317		1.7659	2.5219	3.1028	2.5462
H12	3.5790	2.8006	2.1776	1.1042	2.1807	4.4034	3.7989	3.2150	2.5302	3.0816	1.7659		2.5258	2.5500	3.1049
H13	5.7820	4.7508	3.5407	2.1977	1.1018	6.6983	5.9366	5.0135	3.8326	3.7980	2.5219	2.5258		1.7796	1.7801
H14	5.0795	4.2689	2.8505	2.1974	1.1029	6.1238	4.9515	4.8825	2.6450	3.1448	3.1028	2.5500	1.7796		1.7788
H15	5.3820	4.2494	2.8515	2.1977	1.1031	6.3514	5.5554	4.5327	3.1907	2.6021	2.5462	3.1049	1.7801	1.7788

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	125.463	C1	C2	H8	118.904
C2	C1	H6	121.906	C2	C1	H7	121.608
C2	C3	C4	113.240	C2	C3	H9	109.729
C2	C3	H10	109.297	C3	C2	H8	115.629
C3	C4	C5	113.033	C3	C4	H11	109.154
C3	C4	H12	108.903	C4	C3	H9	109.614
C4	C3	H10	108.271	C4	C5	H13	111.336
C4	C5	H14	111.252	C4	C5	H15	111.264
C5	C4	H11	109.547	C5	C4	H12	109.858
H6	C1	H7	116.486	H9	C3	H10	106.453
H11	C4	H12	106.107	H13	C5	H14	107.642
H13	C5	H15	107.669	H14	C5	H15	107.487

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.214
2	C	0.003
3	C	-0.171
4	C	-0.140
5	C	-0.284
6	H	0.077
7	H	0.073
8	H	0.058
9	H	0.077
10	H	0.085
11	H	0.079
12	H	0.086
13	H	0.088
14	H	0.092
15	H	0.090

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

	x	y	z	Total
	-0.374	0.072	0.073	0.388
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.486	0.165	-0.454
y	0.165	-32.551	0.888
z	-0.454	0.888	-33.860

Traceless
	x	y	z
x	-0.281	0.165	-0.454
y	0.165	1.122	0.888
z	-0.454	0.888	-0.841

Polar
3z²-r²	-1.682
x²-y²	-0.935
xy	0.165
xz	-0.454
yz	0.888

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

	x	y	z
x	10.903	-0.293	-0.936
y	-0.293	7.434	0.639
z	-0.936	0.639	6.447

<r²> (average value of r²) Å²

<r²>	182.038
(<r²>)^1/2	13.492

Conformer 2 (C1)

Jump to S1C1

Energy calculated at BLYP/6-31G**

	hartrees
Energy at 0K	-196.415132
Energy at 298.15K	-196.425240
HF Energy	-196.415132
Nuclear repulsion energy	171.438084

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	3150	3125	24.44
2	A	3069	3045	7.69
3	A	3044	3021	38.74
4	A	3041	3018	36.94
5	A	3029	3006	42.57
6	A	2987	2964	37.67
7	A	2976	2953	25.85
8	A	2966	2944	24.02
9	A	2949	2926	32.02
10	A	2930	2908	29.86
11	A	1666	1653	7.38
12	A	1487	1475	1.65
13	A	1477	1466	5.75
14	A	1466	1455	0.14
15	A	1455	1444	3.75
16	A	1427	1416	0.56
17	A	1390	1379	2.86
18	A	1343	1333	8.90
19	A	1324	1314	2.41
20	A	1295	1286	1.70
21	A	1259	1250	0.25
22	A	1227	1218	1.82
23	A	1163	1154	0.41
24	A	1069	1061	4.86
25	A	1033	1025	2.99
26	A	1005	997	8.51
27	A	989	982	1.34
28	A	905	898	1.32
29	A	897	890	30.64
30	A	866	860	0.31
31	A	836	829	1.80
32	A	754	748	3.76
33	A	625	620	5.94
34	A	423	419	0.36
35	A	379	376	1.56
36	A	293	291	0.17
37	A	218	216	0.19
38	A	121	120	0.02
39	A	91	90	0.06

Unscaled Zero Point Vibrational Energy (zpe) 29312.3 cm^-1
Scaled (by 0.9923) Zero Point Vibrational Energy (zpe) 29086.6 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
0.30051	0.09690	0.08284

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	-2.131	0.579	0.117
C2	-1.206	-0.247	-0.399
C3	-0.077	-0.899	0.370
C4	1.338	-0.528	-0.161
C5	1.703	0.959	0.022
H6	-2.924	1.014	-0.497
H7	-2.132	0.848	1.178
H8	-1.246	-0.484	-1.471
H9	-0.190	-1.999	0.310
H10	-0.153	-0.633	1.440
H11	2.083	-1.159	0.355
H12	1.401	-0.796	-1.232
H13	2.706	1.175	-0.379
H14	0.982	1.614	-0.491
H15	1.702	1.238	1.089

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.3435	2.5433	3.6521	3.8539	1.0931	1.0945	2.1064	3.2330	2.6701	4.5647	4.0231	4.8988	3.3361	4.0088
C2	1.3435		1.5135	2.5705	3.1773	2.1335	2.1318	1.0990	2.1455	2.1533	3.4954	2.7913	4.1629	2.8738	3.5887
C3	2.5433	1.5135		1.5563	2.5961	3.5379	2.8159	2.2203	1.1073	1.1048	2.1757	2.1823	3.5510	2.8593	2.8724
C4	3.6521	2.5705	1.5563		1.5420	4.5448	3.9664	2.8974	2.1726	2.1905	1.1044	1.1057	2.1958	2.1961	2.1952
C5	3.8539	3.1773	2.5961	1.5420		4.6564	4.0076	3.6069	3.5232	2.8261	2.1771	2.1779	1.1019	1.1013	1.1032
H6	1.0931	2.1335	3.5379	4.5448	4.6564		1.8602	2.4514	4.1478	3.7601	5.5243	4.7455	5.6335	3.9516	4.8953
H7	1.0945	2.1318	2.8159	3.9664	4.0076	1.8602		3.0951	3.5537	2.4854	4.7409	4.5822	5.0937	3.6158	3.8553
H8	2.1064	1.0990	2.2203	2.8974	3.6069	2.4514	3.0951		2.5660	3.1128	3.8566	2.6758	4.4233	3.2132	4.2679
H9	3.2330	2.1455	1.1073	2.1726	3.5232	4.1478	3.5537	2.5660		1.7727	2.4236	2.5217	4.3519	3.8814	3.8297
H10	2.6701	2.1533	1.1048	2.1905	2.8261	3.7601	2.4854	3.1128	1.7727		2.5407	3.0954	3.8410	3.1721	2.6582
H11	4.5647	3.4954	2.1757	1.1044	2.1771	5.5243	4.7409	3.8566	2.4236	2.5407		1.7656	2.5254	3.1011	2.5366
H12	4.0231	2.7913	2.1823	1.1057	2.1779	4.7455	4.5822	2.6758	2.5217	3.0954	1.7656		2.5133	2.5553	3.1016
H13	4.8988	4.1629	3.5510	2.1958	1.1019	5.6335	5.0937	4.4233	4.3519	3.8410	2.5254	2.5133		1.7825	1.7802
H14	3.3361	2.8738	2.8593	2.1961	1.1013	3.9516	3.6158	3.2132	3.8814	3.1721	3.1011	2.5553	1.7825		1.7768
H15	4.0088	3.5887	2.8724	2.1952	1.1032	4.8953	3.8553	4.2679	3.8297	2.6582	2.5366	3.1016	1.7802	1.7768

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	125.692	C1	C2	H8	118.833
C2	C1	H6	121.900	C2	C1	H7	121.606
C2	C3	C4	113.719	C2	C3	H9	108.913
C2	C3	H10	109.660	C3	C2	H8	115.475
C3	C4	C5	113.845	C3	C4	H11	108.519
C3	C4	H12	108.956	C4	C3	H9	108.123
C4	C3	H10	109.636	C4	C5	H13	111.214
C4	C5	H14	111.275	C4	C5	H15	111.086
C5	C4	H11	109.597	C5	C4	H12	109.583
H6	C1	H7	116.493	H9	C3	H10	106.527
H11	C4	H12	106.043	H13	C5	H14	108.002
H13	C5	H15	107.676	H14	C5	H15	107.412

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.214
2	C	0.011
3	C	-0.176
4	C	-0.144
5	C	-0.279
6	H	0.077
7	H	0.074
8	H	0.057
9	H	0.084
10	H	0.077
11	H	0.077
12	H	0.078
13	H	0.086
14	H	0.100
15	H	0.088

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

	x	y	z	Total
	0.261	-0.217	-0.047	0.343
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.697	-0.987	0.319
y	-0.987	-33.679	0.364
z	0.319	0.364	-32.237

Traceless
	x	y	z
x	-0.739	-0.987	0.319
y	-0.987	-0.712	0.364
z	0.319	0.364	1.451

Polar
3z²-r²	2.902
x²-y²	-0.018
xy	-0.987
xz	0.319
yz	0.364

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

	x	y	z
x	9.506	-1.432	-0.157
y	-1.432	7.502	0.449
z	-0.157	0.449	7.452

<r²> (average value of r²) Å²

<r²>	156.581
(<r²>)^1/2	12.513

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)