CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	no	C1	¹A
1	2	yes	C1	¹A

Conformer 1 (C1)

Jump to S1C2

Energy calculated at B3LYP/3-21G

	hartrees
Energy at 0K	-195.469981
Energy at 298.15K	-195.480237
Nuclear repulsion energy	169.229274

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/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3228	3115	20.61
2	A	3151	3040	4.30
3	A	3138	3027	27.22
4	A	3114	3005	53.98
5	A	3111	3002	34.78
6	A	3087	2979	3.68
7	A	3069	2961	7.60
8	A	3048	2941	27.96
9	A	3045	2938	20.93
10	A	3026	2920	15.59
11	A	1718	1657	8.47
12	A	1572	1517	6.84
13	A	1567	1512	8.09
14	A	1556	1501	2.06
15	A	1540	1486	2.90
16	A	1508	1455	1.50
17	A	1461	1410	4.02
18	A	1394	1346	1.36
19	A	1372	1324	0.54
20	A	1360	1312	0.03
21	A	1342	1295	0.52
22	A	1309	1263	0.14
23	A	1223	1180	0.92
24	A	1134	1095	2.98
25	A	1071	1034	8.76
26	A	1047	1011	9.14
27	A	1026	990	0.60
28	A	968	934	48.80
29	A	948	915	0.85
30	A	910	878	5.04
31	A	895	864	5.65
32	A	769	742	4.17
33	A	650	627	10.53
34	A	449	433	1.20
35	A	387	373	0.18
36	A	254	245	0.05
37	A	239	231	0.16
38	A	105	102	0.01
39	A	92	89	0.07

Unscaled Zero Point Vibrational Energy (zpe) 30441.1 cm^-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 29372.6 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/3-21G

A	B	C
0.58972	0.07038	0.06957

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

Geometric Data calculated at B3LYP/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.467	-0.222	-0.321
C2	1.424	0.343	0.285
C3	0.073	-0.309	0.467
C4	-1.044	0.447	-0.302
C5	-2.430	-0.195	-0.085
H6	3.413	0.296	-0.442
H7	2.413	-1.232	-0.719
H8	1.510	1.359	0.671
H9	0.112	-1.349	0.119
H10	-0.190	-0.325	1.535
H11	-1.065	1.493	0.031
H12	-0.795	0.450	-1.370
H13	-3.206	0.348	-0.636
H14	-2.430	-1.236	-0.429
H15	-2.696	-0.188	0.979

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.3318	2.5214	3.5740	4.9026	1.0853	1.0868	2.0973	2.6475	3.2424	3.9417	3.4914	5.7098	5.0016	5.3239
C2	1.3318		1.5112	2.5391	3.9093	2.1177	2.1137	1.0899	2.1478	2.1482	2.7534	2.7701	4.7208	4.2260	4.2119
C3	2.5214	1.5112		1.5526	2.5658	3.5135	2.7813	2.2107	1.0972	1.1000	2.1751	2.1687	3.5212	2.8157	2.8186
C4	3.5740	2.5391	1.5526		1.5433	4.4615	3.8662	2.8810	2.1769	2.1678	1.0978	1.0965	2.1898	2.1843	2.1849
C5	4.9026	3.9093	2.5658	1.5433		5.8744	4.9937	4.3025	2.7988	2.7673	2.1746	2.1778	1.0956	1.0963	1.0964
H6	1.0853	2.1177	3.5135	4.4615	5.8744		1.8467	2.4471	3.7305	4.1560	4.6588	4.3115	6.6217	6.0402	6.2904
H7	1.0868	2.1137	2.7813	3.8662	4.9937	1.8467		3.0758	2.4523	3.5609	4.4818	3.6808	5.8377	4.8519	5.4843
H8	2.0973	1.0899	2.2107	2.8810	4.3025	2.4471	3.0758		3.0969	2.5440	2.6563	3.2095	4.9969	4.8443	4.4920
H9	2.6475	2.1478	1.0972	2.1769	2.7988	3.7305	2.4523	3.0969		1.7728	3.0771	2.5054	3.8019	2.6026	3.1573
H10	3.2424	2.1482	1.1000	2.1678	2.7673	4.1560	3.5609	2.5440	1.7728		2.5163	3.0666	3.7762	3.1153	2.5705
H11	3.9417	2.7534	2.1751	1.0978	2.1746	4.6588	4.4818	2.6563	3.0771	2.5163		1.7670	2.5183	3.0862	2.5271
H12	3.4914	2.7701	2.1687	1.0965	2.1778	4.3115	3.6808	3.2095	2.5054	3.0666	1.7670		2.5224	2.5304	3.0885
H13	5.7098	4.7208	3.5212	2.1898	1.0956	6.6217	5.8377	4.9969	3.8019	3.7762	2.5183	2.5224		1.7758	1.7761
H14	5.0016	4.2260	2.8157	2.1843	1.0963	6.0402	4.8519	4.8443	2.6026	3.1153	3.0862	2.5304	1.7758		1.7754
H15	5.3239	4.2119	2.8186	2.1849	1.0964	6.2904	5.4843	4.4920	3.1573	2.5705	2.5271	3.0885	1.7761	1.7754

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	124.852	C1	C2	H8	119.681
C2	C1	H6	122.025	C2	C1	H7	121.512
C2	C3	C4	111.933	C2	C3	H9	109.838
C2	C3	H10	109.702	C3	C2	H8	115.453
C3	C4	C5	111.949	C3	C4	H11	109.100
C3	C4	H12	108.678	C4	C3	H9	109.271
C4	C3	H10	108.411	C4	C5	H13	111.028
C4	C5	H14	110.542	C4	C5	H15	110.584
C5	C4	H11	109.698	C5	C4	H12	110.023
H6	C1	H7	116.463	H9	C3	H10	107.575
H11	C4	H12	107.272	H13	C5	H14	108.222
H13	C5	H15	108.243	H14	C5	H15	108.123

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.377
2	C	-0.146
3	C	-0.419
4	C	-0.370
5	C	-0.552
6	H	0.181
7	H	0.177
8	H	0.179
9	H	0.190
10	H	0.196
11	H	0.186
12	H	0.196
13	H	0.188
14	H	0.187
15	H	0.186

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

	x	y	z	Total
	-0.333	0.073	0.040	0.343
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.261	0.230	-0.704
y	0.230	-32.425	1.089
z	-0.704	1.089	-34.085

Traceless
	x	y	z
x	-0.006	0.230	-0.704
y	0.230	1.248	1.089
z	-0.704	1.089	-1.242

Polar
3z²-r²	-2.484
x²-y²	-0.836
xy	0.230
xz	-0.704
yz	1.089

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

	x	y	z
x	9.751	-0.319	-1.017
y	-0.319	6.744	0.700
z	-1.017	0.700	5.808

<r²> (average value of r²) Å²

<r²>	178.928
(<r²>)^1/2	13.376

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3LYP/3-21G

	hartrees
Energy at 0K	-195.470046
Energy at 298.15K	-195.480390
HF Energy	-195.470046
Nuclear repulsion energy	172.956045

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/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3228	3114	19.48
2	A	3150	3040	4.39
3	A	3134	3024	25.66
4	A	3124	3015	31.57
5	A	3109	3000	39.45
6	A	3081	2973	19.15
7	A	3071	2963	18.06
8	A	3048	2941	17.98
9	A	3043	2936	25.25
10	A	3028	2922	21.60
11	A	1716	1656	6.96
12	A	1574	1519	4.58
13	A	1565	1511	9.33
14	A	1551	1497	2.21
15	A	1539	1485	6.81
16	A	1507	1454	2.16
17	A	1460	1409	7.42
18	A	1408	1359	2.43
19	A	1383	1335	1.25
20	A	1364	1316	0.67
21	A	1324	1278	0.55
22	A	1295	1250	1.90
23	A	1218	1175	0.77
24	A	1126	1087	4.66
25	A	1073	1035	6.81
26	A	1049	1012	8.15
27	A	1037	1000	0.81
28	A	969	935	55.40
29	A	930	898	0.79
30	A	913	881	1.04
31	A	865	835	3.03
32	A	789	761	5.43
33	A	654	631	9.90
34	A	442	426	0.46
35	A	398	384	2.64
36	A	306	295	0.14
37	A	226	218	0.25
38	A	126	121	0.02
39	A	94	91	0.05

Unscaled Zero Point Vibrational Energy (zpe) 30458.8 cm^-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 29389.7 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/3-21G

A	B	C
0.29461	0.10166	0.08579

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

Geometric Data calculated at B3LYP/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.073	0.585	0.112
C2	-1.188	-0.273	-0.393
C3	-0.063	-0.917	0.384
C4	1.333	-0.522	-0.173
C5	1.633	0.979	0.020
H6	-2.859	1.024	-0.495
H7	-2.047	0.879	1.158
H8	-1.240	-0.545	-1.447
H9	-0.166	-2.011	0.331
H10	-0.128	-0.629	1.441
H11	2.100	-1.121	0.333
H12	1.376	-0.774	-1.241
H13	2.607	1.243	-0.406
H14	0.862	1.587	-0.463
H15	1.644	1.230	1.088

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.3321	2.5246	3.5929	3.7281	1.0854	1.0867	2.0978	3.2285	2.6504	4.5142	3.9462	4.7545	3.1543	3.8973
C2	1.3321		1.5114	2.5426	3.1133	2.1179	2.1140	1.0902	2.1418	2.1476	3.4725	2.7464	4.0864	2.7687	3.5315
C3	2.5246	1.5114		1.5541	2.5693	3.5158	2.7864	2.2086	1.0997	1.0974	2.1733	2.1750	3.5239	2.8008	2.8322
C4	3.5929	2.5426	1.5541		1.5420	4.4798	3.8937	2.8716	2.1725	2.1796	1.0972	1.0981	2.1887	2.1800	2.1807
C5	3.7281	3.1133	2.5693	1.5420		4.5220	3.8533	3.5679	3.5028	2.7750	2.1732	2.1745	1.0956	1.0947	1.0966
H6	1.0854	2.1179	3.5158	4.4798	4.5220		1.8468	2.4472	4.1403	3.7334	5.4665	4.6610	5.4716	3.7640	4.7781
H7	1.0867	2.1140	2.7864	3.8937	3.8533	1.8468		3.0763	3.5459	2.4573	4.6779	4.4949	4.9234	3.4048	3.7091
H8	2.0978	1.0902	2.2086	2.8716	3.5679	2.4472	3.0763		2.5422	3.0959	3.8289	2.6341	4.3686	3.1518	4.2306
H9	3.2285	2.1418	1.0997	2.1725	3.5028	4.1403	3.5459	2.5422		1.7730	2.4353	2.5256	4.3383	3.8252	3.7889
H10	2.6504	2.1476	1.0974	2.1796	2.7750	3.7334	2.4573	3.0959	1.7730		2.5366	3.0780	3.7936	3.0845	2.5925
H11	4.5142	3.4725	2.1733	1.0972	2.1732	5.4665	4.6779	3.8289	2.4353	2.5366		1.7673	2.5275	3.0820	2.5108
H12	3.9462	2.7464	2.1750	1.0981	2.1745	4.6610	4.4949	2.6341	2.5256	3.0780	1.7673		2.5064	2.5384	3.0841
H13	4.7545	4.0864	3.5239	2.1887	1.0956	5.4716	4.9234	4.3686	4.3383	3.7936	2.5275	2.5064		1.7796	1.7767
H14	3.1543	2.7687	2.8008	2.1800	1.0947	3.7640	3.4048	3.1518	3.8252	3.0845	3.0820	2.5384	1.7796		1.7732
H15	3.8973	3.5315	2.8322	2.1807	1.0966	4.7781	3.7091	4.2306	3.7889	2.5925	2.5108	3.0841	1.7767	1.7732

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	125.089	C1	C2	H8	119.671
C2	C1	H6	122.008	C2	C1	H7	121.522
C2	C3	C4	112.072	C2	C3	H9	109.210
C2	C3	H10	109.791	C3	C2	H8	115.236
C3	C4	C5	112.167	C3	C4	H11	108.889
C3	C4	H12	108.967	C4	C3	H9	108.690
C4	C3	H10	109.362	C4	C5	H13	111.031
C4	C5	H14	110.394	C4	C5	H15	110.336
C5	C4	H11	109.707	C5	C4	H12	109.758
H6	C1	H7	116.470	H9	C3	H10	107.605
H11	C4	H12	107.221	H13	C5	H14	108.681
H13	C5	H15	108.280	H14	C5	H15	108.033

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.377
2	C	-0.143
3	C	-0.421
4	C	-0.375
5	C	-0.549
6	H	0.181
7	H	0.178
8	H	0.179
9	H	0.198
10	H	0.190
11	H	0.188
12	H	0.185
13	H	0.183
14	H	0.200
15	H	0.182

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

	x	y	z	Total
	0.210	-0.169	-0.051	0.274
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.723	-1.298	0.422
y	-1.298	-33.735	0.528
z	0.422	0.528	-32.115

Traceless
	x	y	z
x	-0.798	-1.298	0.422
y	-1.298	-0.816	0.528
z	0.422	0.528	1.614

Polar
3z²-r²	3.228
x²-y²	0.013
xy	-1.298
xz	0.422
yz	0.528

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

	x	y	z
x	8.406	-1.460	-0.126
y	-1.460	6.824	0.516
z	-0.126	0.516	6.752

<r²> (average value of r²) Å²

<r²>	152.228
(<r²>)^1/2	12.338

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

using model chemistry: B3LYP/3-21G

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for CH2CHCH2CH2CH3 (1-pentene)

using model chemistry: B3LYP/3-21G

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

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