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	-34.260686
Energy at 298.15K	-34.270771
Nuclear repulsion energy	95.430964

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	3198	3100	32.39
2	A	3113	3017	7.91
3	A	3101	3006	47.59
4	A	3078	2984	60.05
5	A	3076	2982	91.48
6	A	3048	2955	17.08
7	A	3030	2937	10.09
8	A	3008	2916	36.01
9	A	3006	2914	49.97
10	A	2986	2894	26.53
11	A	1682	1630	13.57
12	A	1519	1472	6.38
13	A	1509	1463	6.83
14	A	1502	1456	0.65
15	A	1491	1445	2.77
16	A	1450	1405	1.14
17	A	1417	1373	1.70
18	A	1379	1337	0.77
19	A	1325	1285	0.50
20	A	1312	1272	0.78
21	A	1288	1249	5.00
22	A	1262	1223	0.23
23	A	1187	1151	0.30
24	A	1104	1071	0.71
25	A	1039	1007	5.64
26	A	1022	991	8.59
27	A	1013	982	9.06
28	A	939	910	0.54
29	A	918	890	48.25
30	A	878	851	6.06
31	A	866	840	0.34
32	A	740	718	2.10
33	A	633	613	10.90
34	A	430	417	1.45
35	A	375	363	0.25
36	A	243	236	0.03
37	A	226	219	0.08
38	A	99	96	0.05
39	A	94	91	0.06

Unscaled Zero Point Vibrational Energy (zpe) 29792.5 cm^-1
Scaled (by 0.9694) Zero Point Vibrational Energy (zpe) 28880.8 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
0.60098	0.06925	0.06821

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	2.499	-0.219	-0.308
C2	1.429	0.344	0.276
C3	0.074	-0.316	0.437
C4	-1.063	0.452	-0.288
C5	-2.447	-0.197	-0.078
H6	3.447	0.311	-0.400
H7	2.463	-1.233	-0.710
H8	1.516	1.365	0.663
H9	0.121	-1.349	0.063
H10	-0.174	-0.378	1.510
H11	-1.086	1.492	0.073
H12	-0.832	0.502	-1.362
H13	-3.233	0.362	-0.603
H14	-2.463	-1.229	-0.456
H15	-2.715	-0.230	0.987

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.3432	2.5389	3.6248	4.9521	1.0894	1.0912	2.1018	2.6591	3.2368	3.9905	3.5681	5.7696	5.0668	5.3727
C2	1.3432		1.5157	2.5570	3.9301	2.1281	2.1279	1.0947	2.1503	2.1480	2.7715	2.7966	4.7446	4.2619	4.2435
C3	2.5389	1.5157		1.5513	2.5763	3.5309	2.8037	2.2258	1.0998	1.1029	2.1782	2.1738	3.5326	2.8409	2.8441
C4	3.6248	2.5570	1.5513		1.5437	4.5129	3.9298	2.8959	2.1833	2.1699	1.1007	1.0995	2.1954	2.1949	2.1954
C5	4.9521	3.9301	2.5763	1.5437		5.9246	5.0574	4.3242	2.8181	2.7788	2.1751	2.1783	1.0980	1.0988	1.0990
H6	1.0894	2.1281	3.5309	4.5129	5.9246		1.8570	2.4427	3.7457	4.1512	4.7073	4.3898	6.6832	6.1078	6.3389
H7	1.0912	2.1279	2.8037	3.9298	5.0574	1.8570		3.0867	2.4684	3.5508	4.5415	3.7804	5.9157	4.9324	5.5399
H8	2.1018	1.0947	2.2258	2.8959	4.3242	2.4427	3.0867		3.1097	2.5714	2.6708	3.2182	5.0166	4.8803	4.5331
H9	2.6591	2.1503	1.0998	2.1833	2.8181	3.7457	2.4684	3.1097		1.7670	3.0862	2.5228	3.8236	2.6386	3.1856
H10	3.2368	2.1480	1.1029	2.1699	2.7788	4.1512	3.5508	2.5714	1.7670		2.5282	3.0745	3.7906	3.1350	2.5981
H11	3.9905	2.7715	2.1782	1.1007	2.1751	4.7073	4.5415	2.6708	3.0862	2.5282		1.7608	2.5194	3.0956	2.5406
H12	3.5681	2.7966	2.1738	1.0995	2.1783	4.3898	3.7804	3.2182	2.5228	3.0745	1.7608		2.5220	2.5456	3.0978
H13	5.7696	4.7446	3.5326	2.1954	1.0980	6.6832	5.9157	5.0166	3.8236	3.7906	2.5194	2.5220		1.7735	1.7739
H14	5.0668	4.2619	2.8409	2.1949	1.0988	6.1078	4.9324	4.8803	2.6386	3.1350	3.0956	2.5456	1.7735		1.7732
H15	5.3727	4.2435	2.8441	2.1954	1.0990	6.3389	5.5399	4.5331	3.1856	2.5981	2.5406	3.0978	1.7739	1.7732

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	125.154	C1	C2	H8	118.767
C2	C1	H6	121.703	C2	C1	H7	121.527
C2	C3	C4	112.956	C2	C3	H9	109.570
C2	C3	H10	109.214	C3	C2	H8	116.074
C3	C4	C5	112.690	C3	C4	H11	109.258
C3	C4	H12	108.988	C4	C3	H9	109.707
C4	C3	H10	108.503	C4	C5	H13	111.291
C4	C5	H14	111.202	C4	C5	H15	111.235
C5	C4	H11	109.535	C5	C4	H12	109.855
H6	C1	H7	116.770	H9	C3	H10	106.689
H11	C4	H12	106.310	H13	C5	H14	107.665
H13	C5	H15	107.694	H14	C5	H15	107.570

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.498
2	C	0.076
3	C	-0.363
4	C	-0.254
5	C	-0.521
6	H	0.154
7	H	0.163
8	H	0.158
9	H	0.157
10	H	0.149
11	H	0.146
12	H	0.154
13	H	0.170
14	H	0.156
15	H	0.155

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

	x	y	z	Total
	-0.384	0.094	0.070	0.401
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.158	0.132	-0.627
y	0.132	-32.840	1.266
z	-0.627	1.266	-34.546

Traceless
	x	y	z
x	-0.465	0.132	-0.627
y	0.132	1.512	1.266
z	-0.627	1.266	-1.047

Polar
3z²-r²	-2.093
x²-y²	-1.318
xy	0.132
xz	-0.627
yz	1.266

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

	x	y	z
x	11.621	-0.421	-0.935
y	-0.421	8.114	0.541
z	-0.935	0.541	7.382

<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	-34.260093
Energy at 298.15K	-34.270242
HF Energy	-34.260093
Nuclear repulsion energy	97.129603

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	3198	3100	31.31
2	A	3112	3017	8.16
3	A	3098	3003	46.62
4	A	3089	2995	56.37
5	A	3074	2980	64.63
6	A	3042	2949	41.72
7	A	3031	2939	32.87
8	A	3011	2919	25.07
9	A	3002	2910	51.49
10	A	2989	2897	31.79
11	A	1682	1631	11.07
12	A	1518	1472	3.23
13	A	1510	1463	9.48
14	A	1499	1453	0.36
15	A	1490	1444	6.19
16	A	1450	1406	1.26
17	A	1421	1377	4.92
18	A	1370	1328	4.49
19	A	1351	1310	2.78
20	A	1310	1270	0.97
21	A	1283	1244	0.39
22	A	1252	1214	1.74
23	A	1183	1147	0.43
24	A	1088	1055	4.50
25	A	1055	1023	3.13
26	A	1020	988	15.89
27	A	1005	974	1.90
28	A	920	892	22.54
29	A	918	890	28.86
30	A	878	851	0.27
31	A	849	823	2.79
32	A	761	738	3.32
33	A	631	612	10.28
34	A	426	413	0.49
35	A	380	369	1.46
36	A	292	283	0.21
37	A	216	209	0.05
38	A	115	111	0.02
39	A	88	86	0.06

Unscaled Zero Point Vibrational Energy (zpe) 29804.1 cm^-1
Scaled (by 0.9694) Zero Point Vibrational Energy (zpe) 28892.1 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
0.30154	0.09692	0.08296

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	-2.131	0.577	0.118
C2	-1.205	-0.245	-0.401
C3	-0.075	-0.896	0.372
C4	1.336	-0.530	-0.164
C5	1.704	0.957	0.023
H6	-2.922	1.009	-0.495
H7	-2.132	0.841	1.177
H8	-1.247	-0.476	-1.471
H9	-0.193	-1.991	0.317
H10	-0.152	-0.624	1.435
H11	2.079	-1.159	0.350
H12	1.396	-0.794	-1.231
H13	2.709	1.167	-0.367
H14	0.995	1.614	-0.496
H15	1.694	1.235	1.087

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.3430	2.5423	3.6509	3.8554	1.0895	1.0911	2.1015	3.2234	2.6639	4.5596	4.0181	4.8999	3.3504	4.0008
C2	1.3430		1.5163	2.5680	3.1759	2.1279	2.1280	1.0950	2.1420	2.1509	3.4901	2.7851	4.1605	2.8813	3.5789
C3	2.5423	1.5163		1.5538	2.5931	3.5334	2.8097	2.2242	1.1022	1.1000	2.1700	2.1789	3.5434	2.8636	2.8609
C4	3.6509	2.5680	1.5538		1.5433	4.5396	3.9627	2.8954	2.1690	2.1863	1.1000	1.1011	2.1919	2.1960	2.1924
C5	3.8554	3.1759	2.5931	1.5433		4.6550	4.0071	3.6047	3.5181	2.8172	2.1732	2.1759	1.0981	1.0970	1.0992
H6	1.0895	2.1279	3.5334	4.5396	4.6550		1.8567	2.4418	4.1355	3.7503	5.5150	4.7369	5.6340	3.9631	4.8847
H7	1.0911	2.1280	2.8097	3.9627	4.0071	1.8567		3.0867	3.5379	2.4764	4.7338	4.5737	5.0911	3.6292	3.8473
H8	2.1015	1.0950	2.2242	2.8954	3.6047	2.4418	3.0867		2.5692	3.1092	3.8522	2.6731	4.4230	3.2160	4.2566
H9	3.2234	2.1420	1.1022	2.1690	3.5181	4.1355	3.5379	2.5692		1.7669	2.4199	2.5211	4.3430	3.8815	3.8160
H10	2.6639	2.1509	1.1000	2.1863	2.8172	3.7503	2.4764	3.1092	1.7669		2.5375	3.0879	3.8259	3.1702	2.6426
H11	4.5596	3.4901	2.1700	1.1000	2.1732	5.5150	4.7338	3.8522	2.4199	2.5375		1.7600	2.5137	3.0943	2.5336
H12	4.0181	2.7851	2.1789	1.1011	2.1759	4.7369	4.5737	2.6731	2.5211	3.0879	1.7600		2.5126	2.5493	3.0947
H13	4.8999	4.1605	3.5434	2.1919	1.0981	5.6340	5.0911	4.4230	4.3430	3.8259	2.5137	2.5126		1.7757	1.7742
H14	3.3504	2.8813	2.8636	2.1960	1.0970	3.9631	3.6292	3.2160	3.8815	3.1702	3.0943	2.5493	1.7757		1.7712
H15	4.0008	3.5789	2.8609	2.1924	1.0992	4.8847	3.8473	4.2566	3.8160	2.6426	2.5336	3.0947	1.7742	1.7712

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	125.417	C1	C2	H8	118.723
C2	C1	H6	121.689	C2	C1	H7	121.567
C2	C3	C4	113.531	C2	C3	H9	108.743
C2	C3	H10	109.560	C3	C2	H8	115.860
C3	C4	C5	113.702	C3	C4	H11	108.498
C3	C4	H12	109.125	C4	C3	H9	108.303
C4	C3	H10	109.756	C4	C5	H13	111.040
C4	C5	H14	111.425	C4	C5	H15	111.014
C5	C4	H11	109.456	C5	C4	H12	109.601
H6	C1	H7	116.743	H9	C3	H10	106.709
H11	C4	H12	106.182	H13	C5	H14	107.985
H13	C5	H15	107.695	H14	C5	H15	107.512

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.495
2	C	0.035
3	C	-0.330
4	C	-0.253
5	C	-0.537
6	H	0.154
7	H	0.161
8	H	0.156
9	H	0.164
10	H	0.158
11	H	0.157
12	H	0.147
13	H	0.165
14	H	0.167
15	H	0.151

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

	x	y	z	Total
	0.312	-0.243	-0.050	0.399
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.360	-1.388	0.409
y	-1.388	-34.437	0.484
z	0.409	0.484	-32.367

Traceless
	x	y	z
x	-0.957	-1.388	0.409
y	-1.388	-1.074	0.484
z	0.409	0.484	2.032

Polar
3z²-r²	4.063
x²-y²	0.078
xy	-1.388
xz	0.409
yz	0.484

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

	x	y	z
x	10.326	-1.323	-0.304
y	-1.323	8.427	0.459
z	-0.304	0.459	8.076

<r²> (average value of r²) Å²

<r²>	129.843
(<r²>)^1/2	11.395

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)