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-31G

	hartrees
Energy at 0K	-34.192967
Energy at 298.15K	-34.203057
Nuclear repulsion energy	94.705872

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-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3231	3129	53.32
2	A	3145	3046	13.56
3	A	3126	3028	68.04
4	A	3113	3015	121.60
5	A	3109	3011	82.14
6	A	3084	2986	15.54
7	A	3060	2964	5.74
8	A	3030	2934	33.09
9	A	3023	2928	78.14
10	A	3009	2914	34.32
11	A	1694	1641	13.96
12	A	1519	1471	13.83
13	A	1510	1462	9.70
14	A	1506	1458	1.01
15	A	1497	1450	4.99
16	A	1456	1410	3.05
17	A	1423	1378	5.84
18	A	1378	1335	1.11
19	A	1328	1286	0.13
20	A	1318	1276	0.51
21	A	1304	1263	0.90
22	A	1263	1223	0.16
23	A	1200	1162	1.13
24	A	1116	1081	2.35
25	A	1061	1028	3.89
26	A	1041	1008	22.19
27	A	1026	993	6.07
28	A	969	938	87.53
29	A	951	921	1.37
30	A	886	858	11.21
31	A	872	844	0.88
32	A	751	727	5.63
33	A	643	623	16.41
34	A	431	418	1.41
35	A	378	366	0.34
36	A	239	231	0.08
37	A	224	217	0.18
38	A	96	93	0.03
39	A	86	83	0.06

Unscaled Zero Point Vibrational Energy (zpe) 30047.3 cm^-1
Scaled (by 0.9684) Zero Point Vibrational Energy (zpe) 29097.8 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-31G

A	B	C
0.59037	0.06826	0.06718

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

Geometric Data calculated at B3LYP/CEP-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.524	-0.228	-0.305
C2	1.434	0.358	0.280
C3	0.073	-0.314	0.435
C4	-1.072	0.457	-0.300
C5	-2.463	-0.203	-0.072
H6	3.479	0.302	-0.398
H7	2.484	-1.250	-0.699
H8	1.517	1.386	0.659
H9	0.121	-1.353	0.061
H10	-0.189	-0.372	1.512
H11	-1.093	1.505	0.054
H12	-0.846	0.493	-1.382
H13	-3.261	0.348	-0.598
H14	-2.470	-1.246	-0.441
H15	-2.717	-0.225	1.004

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.3686	2.5622	3.6611	4.9921	1.0962	1.0957	2.1324	2.6783	3.2682	4.0270	3.6109	5.8217	5.0988	5.4025
C2	1.3686		1.5264	2.5748	3.9527	2.1548	2.1551	1.0986	2.1677	2.1645	2.7846	2.8249	4.7772	4.2821	4.2545
C3	2.5622	1.5264		1.5638	2.5876	3.5605	2.8241	2.2421	1.1050	1.1097	2.1939	2.1903	3.5529	2.8461	2.8488
C4	3.6611	2.5748	1.5638		1.5557	4.5550	3.9644	2.9138	2.1978	2.1796	1.1071	1.1062	2.2120	2.2072	2.2073
C5	4.9921	3.9527	2.5876	1.5557		5.9718	5.0945	4.3473	2.8311	2.7760	2.1934	2.1944	1.1046	1.1056	1.1061
H6	1.0962	2.1548	3.5605	4.5550	5.9718		1.8681	2.4776	3.7716	4.1898	4.7491	4.4397	6.7436	6.1475	6.3748
H7	1.0957	2.1551	2.8241	3.9644	5.0945	1.8681		3.1183	2.4842	3.5781	4.5771	3.8197	5.9642	4.9608	5.5680
H8	2.1324	1.0986	2.2421	2.9138	4.3473	2.4776	3.1183		3.1316	2.5938	2.6822	3.2480	5.0492	4.9025	4.5440
H9	2.6783	2.1677	1.1050	2.1978	2.8311	3.7716	2.4842	3.1316		1.7783	3.1054	2.5353	3.8436	2.6419	3.1966
H10	3.2682	2.1645	1.1097	2.1796	2.7760	4.1898	3.5781	2.5938	1.7783		2.5427	3.0913	3.7965	3.1273	2.5831
H11	4.0270	2.7846	2.1939	1.1071	2.1934	4.7491	4.5771	2.6822	3.1054	2.5427		1.7747	2.5430	3.1160	2.5565
H12	3.6109	2.8249	2.1903	1.1062	2.1944	4.4397	3.8197	3.2480	2.5353	3.0913	1.7747		2.5436	2.5590	3.1167
H13	5.8217	4.7772	3.5529	2.2120	1.1046	6.7436	5.9642	5.0492	3.8436	3.7965	2.5430	2.5436		1.7866	1.7871
H14	5.0988	4.2821	2.8461	2.2072	1.1056	6.1475	4.9608	4.9025	2.6419	3.1273	3.1160	2.5590	1.7866		1.7858
H15	5.4025	4.2545	2.8488	2.2073	1.1061	6.3748	5.5680	4.5440	3.1966	2.5831	2.5565	3.1167	1.7871	1.7858

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	124.418	C1	C2	H8	119.198
C2	C1	H6	121.508	C2	C1	H7	121.583
C2	C3	C4	112.854	C2	C3	H9	109.895
C2	C3	H10	109.372	C3	C2	H8	116.380
C3	C4	C5	112.097	C3	C4	H11	109.264
C3	C4	H12	109.037	C4	C3	H9	109.680
C4	C3	H10	108.020	C4	C5	H13	111.374
C4	C5	H14	110.938	C4	C5	H15	110.921
C5	C4	H11	109.770	C5	C4	H12	109.900
H6	C1	H7	116.909	H9	C3	H10	106.823
H11	C4	H12	106.616	H13	C5	H14	107.875
H13	C5	H15	107.879	H14	C5	H15	107.699

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-31G Charges (e)

Number	Element	Mulliken
1	C	-0.578
2	C	0.022
3	C	-0.370
4	C	-0.219
5	C	-0.413
6	H	0.168
7	H	0.223
8	H	0.248
9	H	0.158
10	H	0.102
11	H	0.121
12	H	0.121
13	H	0.165
14	H	0.128
15	H	0.123

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

	x	y	z	Total
	-0.457	0.104	0.087	0.477
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.651	0.241	-0.697
y	0.241	-31.938	1.370
z	-0.697	1.370	-33.959

Traceless
	x	y	z
x	-0.702	0.241	-0.697
y	0.241	1.866	1.370
z	-0.697	1.370	-1.164

Polar
3z²-r²	-2.329
x²-y²	-1.712
xy	0.241
xz	-0.697
yz	1.370

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

	x	y	z
x	10.744	-0.534	-0.977
y	-0.534	6.888	0.517
z	-0.977	0.517	6.292

<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-31G

	hartrees
Energy at 0K	-34.192615
Energy at 298.15K	-34.202762
HF Energy	-34.192615
Nuclear repulsion energy	96.430201

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-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3230	3128	53.05
2	A	3144	3045	11.15
3	A	3124	3025	56.90
4	A	3119	3021	86.09
5	A	3107	3009	88.55
6	A	3077	2980	41.91
7	A	3063	2966	33.29
8	A	3029	2933	20.16
9	A	3022	2927	89.14
10	A	3006	2911	37.52
11	A	1696	1642	12.12
12	A	1518	1470	5.29
13	A	1508	1461	14.58
14	A	1502	1455	1.30
15	A	1495	1448	9.03
16	A	1457	1411	3.41
17	A	1425	1380	8.44
18	A	1375	1332	2.70
19	A	1354	1311	0.74
20	A	1324	1282	0.41
21	A	1287	1246	0.41
22	A	1258	1218	1.98
23	A	1199	1161	1.12
24	A	1101	1066	6.58
25	A	1084	1050	3.25
26	A	1042	1009	21.82
27	A	1013	981	2.72
28	A	967	936	91.99
29	A	932	902	2.03
30	A	884	856	0.91
31	A	860	833	3.74
32	A	770	746	6.25
33	A	641	621	15.72
34	A	431	417	0.70
35	A	381	369	2.36
36	A	290	280	0.19
37	A	207	201	0.08
38	A	111	107	0.03
39	A	81	78	0.06

Unscaled Zero Point Vibrational Energy (zpe) 30055.3 cm^-1
Scaled (by 0.9684) Zero Point Vibrational Energy (zpe) 29105.6 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 B3LYP/CEP-31G

A	B	C
0.29748	0.09545	0.08185

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

Geometric Data calculated at B3LYP/CEP-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.156	0.574	0.121
C2	-1.203	-0.248	-0.414
C3	-0.072	-0.899	0.379
C4	1.350	-0.534	-0.164
C5	1.710	0.967	0.025
H6	-2.950	1.010	-0.496
H7	-2.166	0.825	1.188
H8	-1.229	-0.471	-1.490
H9	-0.187	-2.001	0.327
H10	-0.149	-0.616	1.444
H11	2.100	-1.163	0.352
H12	1.405	-0.797	-1.238
H13	2.719	1.188	-0.367
H14	0.988	1.618	-0.498
H15	1.694	1.243	1.097

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.3681	2.5656	3.6881	3.8877	1.0964	1.0958	2.1327	3.2480	2.6826	4.6027	4.0510	4.9384	3.3706	4.0278
C2	1.3681		1.5273	2.5806	3.1864	2.1546	2.1553	1.0989	2.1573	2.1680	3.5115	2.7891	4.1765	2.8786	3.5907
C3	2.5656	1.5273		1.5648	2.6042	3.5632	2.8305	2.2395	1.1090	1.1050	2.1876	2.1921	3.5636	2.8682	2.8668
C4	3.6881	2.5806	1.5648		1.5551	4.5809	4.0040	2.9005	2.1807	2.2001	1.1065	1.1073	2.2090	2.2074	2.2053
C5	3.8877	3.1864	2.6042	1.5551		4.6899	4.0488	3.6061	3.5354	2.8245	2.1896	2.1913	1.1050	1.1040	1.1062
H6	1.0964	2.1546	3.5632	4.5809	4.6899		1.8675	2.4784	4.1684	3.7760	5.5627	4.7731	5.6740	3.9852	4.9156
H7	1.0958	2.1553	2.8305	4.0040	4.0488	1.8675		3.1191	3.5555	2.4919	4.7795	4.6114	5.1392	3.6626	3.8830
H8	2.1327	1.0989	2.2395	2.9005	3.6061	2.4784	3.1191		2.5935	3.1300	3.8668	2.6659	4.4274	3.2040	4.2628
H9	3.2480	2.1573	1.1090	2.1807	3.5354	4.1684	3.5555	2.5935		1.7795	2.4359	2.5364	4.3698	3.8932	3.8276
H10	2.6826	2.1680	1.1050	2.2001	2.8245	3.7760	2.4919	3.1300	1.7795		2.5593	3.1054	3.8423	3.1713	2.6407
H11	4.6027	3.5115	2.1876	1.1065	2.1896	5.5627	4.7795	3.8668	2.4359	2.5593		1.7735	2.5346	3.1130	2.5504
H12	4.0510	2.7891	2.1921	1.1073	2.1913	4.7731	4.6114	2.6659	2.5364	3.1054	1.7735		2.5347	2.5602	3.1136
H13	4.9384	4.1765	3.5636	2.2090	1.1050	5.6740	5.1392	4.4274	4.3698	3.8423	2.5346	2.5347		1.7888	1.7880
H14	3.3706	2.8786	2.8682	2.2074	1.1040	3.9852	3.6626	3.2040	3.8932	3.1713	3.1130	2.5602	1.7888		1.7836
H15	4.0278	3.5907	2.8668	2.2053	1.1062	4.9156	3.8830	4.2628	3.8276	2.6407	2.5504	3.1136	1.7880	1.7836

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	124.684	C1	C2	H8	119.248
C2	C1	H6	121.521	C2	C1	H7	121.639
C2	C3	C4	113.136	C2	C3	H9	108.796
C2	C3	H10	109.858	C3	C2	H8	116.068
C3	C4	C5	113.170	C3	C4	H11	108.739
C3	C4	H12	109.041	C4	C3	H9	108.077
C4	C3	H10	109.789	C4	C5	H13	111.151
C4	C5	H14	111.087	C4	C5	H15	110.787
C5	C4	H11	109.554	C5	C4	H12	109.640
H6	C1	H7	116.840	H9	C3	H10	106.978
H11	C4	H12	106.473	H13	C5	H14	108.146
H13	C5	H15	107.922	H14	C5	H15	107.604

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-31G Charges (e)

Number	Element	Mulliken
1	C	-0.587
2	C	-0.024
3	C	-0.309
4	C	-0.223
5	C	-0.486
6	H	0.167
7	H	0.218
8	H	0.254
9	H	0.125
10	H	0.161
11	H	0.142
12	H	0.125
13	H	0.155
14	H	0.151
15	H	0.131

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

	x	y	z	Total
	0.388	-0.245	-0.051	0.462
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.861	-1.462	0.482
y	-1.462	-33.868	0.513
z	0.482	0.513	-31.426

Traceless
	x	y	z
x	-1.214	-1.462	0.482
y	-1.462	-1.225	0.513
z	0.482	0.513	2.439

Polar
3z²-r²	4.878
x²-y²	0.008
xy	-1.462
xz	0.482
yz	0.513

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

	x	y	z
x	9.284	-1.378	-0.433
y	-1.378	7.470	0.482
z	-0.433	0.482	6.830

<r²> (average value of r²) Å²

<r²>	130.905
(<r²>)^1/2	11.441

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

using model chemistry: B3LYP/CEP-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: B3LYP/CEP-31G

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

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