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 B3PW91/6-31G(2df,p)

	hartrees
Energy at 0K	-196.479724
Energy at 298.15K	-196.489880
Nuclear repulsion energy	169.912440

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 B3PW91/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3235	3110	16.35
2	A	3150	3029	4.21
3	A	3135	3014	28.17
4	A	3121	3001	31.48
5	A	3116	2995	46.11
6	A	3082	2963	18.87
7	A	3061	2943	5.96
8	A	3038	2921	37.97
9	A	3035	2918	22.25
10	A	3011	2895	18.02
11	A	1724	1658	11.05
12	A	1502	1444	4.58
13	A	1492	1435	5.92
14	A	1486	1429	0.57
15	A	1473	1416	3.03
16	A	1447	1391	1.14
17	A	1403	1349	1.47
18	A	1376	1323	1.16
19	A	1327	1276	0.63
20	A	1318	1267	0.10
21	A	1288	1238	4.48
22	A	1262	1213	0.16
23	A	1194	1148	0.45
24	A	1114	1071	0.78
25	A	1066	1025	2.31
26	A	1043	1003	8.84
27	A	1025	986	3.91
28	A	959	922	0.59
29	A	942	906	32.96
30	A	890	856	5.79
31	A	869	836	0.80
32	A	744	715	2.95
33	A	647	622	7.50
34	A	430	413	1.44
35	A	382	367	0.09
36	A	248	239	0.02
37	A	226	217	0.07
38	A	104	100	0.03
39	A	97	93	0.06

Unscaled Zero Point Vibrational Energy (zpe) 30030.8 cm^-1
Scaled (by 0.9614) Zero Point Vibrational Energy (zpe) 28871.6 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 B3PW91/6-31G(2df,p)

A	B	C
0.61250	0.07064	0.06952

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

Geometric Data calculated at B3PW91/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.477	-0.213	-0.302
C2	1.412	0.338	0.271
C3	0.074	-0.316	0.428
C4	-1.053	0.449	-0.279
C5	-2.422	-0.195	-0.080
H6	3.420	0.317	-0.391
H7	2.449	-1.224	-0.702
H8	1.487	1.356	0.656
H9	0.117	-1.344	0.049
H10	-0.173	-0.389	1.498
H11	-1.075	1.483	0.091
H12	-0.822	0.515	-1.349
H13	-3.207	0.367	-0.595
H14	-2.438	-1.220	-0.468
H15	-2.688	-0.242	0.982

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.3291	2.5139	3.5922	4.9042	1.0856	1.0874	2.0883	2.6404	3.2081	3.9556	3.5375	5.7214	5.0195	5.3222
C2	1.3291		1.4978	2.5283	3.8868	2.1143	2.1123	1.0911	2.1347	2.1321	2.7434	2.7655	4.6997	4.2182	4.2013
C3	2.5139	1.4978		1.5344	2.5496	3.5027	2.7825	2.2013	1.0972	1.1004	2.1604	2.1564	3.5037	2.8155	2.8175
C4	3.5922	2.5283	1.5344		1.5258	4.4766	3.9043	2.8551	2.1667	2.1525	1.0979	1.0970	2.1785	2.1766	2.1770
C5	4.9042	3.8868	2.5496	1.5258		5.8726	5.0169	4.2698	2.7900	2.7541	2.1590	2.1619	1.0945	1.0957	1.0958
H6	1.0856	2.1143	3.5027	4.4766	5.8726		1.8483	2.4312	3.7233	4.1200	4.6681	4.3537	6.6304	6.0563	6.2851
H7	1.0874	2.1123	2.7825	3.9043	5.0169	1.8483		3.0703	2.4524	3.5227	4.5134	3.7608	5.8765	4.8919	5.4940
H8	2.0883	1.0911	2.2013	2.8551	4.2698	2.4312	3.0703		3.0886	2.5513	2.6267	3.1724	4.9580	4.8275	4.4825
H9	2.6404	2.1347	1.0972	2.1667	2.7900	3.7233	2.4524	3.0886		1.7599	3.0686	2.5087	3.7940	2.6096	3.1549
H10	3.2081	2.1321	1.1004	2.1525	2.7541	4.1200	3.5227	2.5513	1.7599		2.5093	3.0566	3.7626	3.1121	2.5714
H11	3.9556	2.7434	2.1604	1.0979	2.1590	4.6681	4.5134	2.6267	3.0686	2.5093		1.7532	2.5026	3.0782	2.5246
H12	3.5375	2.7655	2.1564	1.0970	2.1619	4.3537	3.7608	3.1724	2.5087	3.0566	1.7532		2.5056	2.5284	3.0802
H13	5.7214	4.6997	3.5037	2.1785	1.0945	6.6304	5.8765	4.9580	3.7940	3.7626	2.5026	2.5056		1.7681	1.7686
H14	5.0195	4.2182	2.8155	2.1766	1.0957	6.0563	4.8919	4.8275	2.6096	3.1121	3.0782	2.5284	1.7681		1.7669
H15	5.3222	4.2013	2.8175	2.1770	1.0958	6.2851	5.4940	4.4825	3.1549	2.5714	2.5246	3.0802	1.7686	1.7669

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	125.457	C1	C2	H8	118.950
C2	C1	H6	121.904	C2	C1	H7	121.552
C2	C3	C4	112.979	C2	C3	H9	109.733
C2	C3	H10	109.336	C3	C2	H8	115.588
C3	C4	C5	112.844	C3	C4	H11	109.190
C3	C4	H12	108.935	C4	C3	H9	109.721
C4	C3	H10	108.435	C4	C5	H13	111.417
C4	C5	H14	111.197	C4	C5	H15	111.219
C5	C4	H11	109.667	C5	C4	H12	109.949
H6	C1	H7	116.543	H9	C3	H10	106.416
H11	C4	H12	106.024	H13	C5	H14	107.663
H13	C5	H15	107.692	H14	C5	H15	107.464

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.367
2	C	-0.000
3	C	-0.264
4	C	-0.217
5	C	-0.444
6	H	0.134
7	H	0.127
8	H	0.113
9	H	0.123
10	H	0.129
11	H	0.123
12	H	0.130
13	H	0.138
14	H	0.138
15	H	0.137

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

	x	y	z	Total
	-0.374	0.079	0.068	0.389
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.122	0.141	-0.519
y	0.141	-31.965	1.004
z	-0.519	1.004	-33.390

Traceless
	x	y	z
x	-0.445	0.141	-0.519
y	0.141	1.291	1.004
z	-0.519	1.004	-0.846

Polar
3z²-r²	-1.692
x²-y²	-1.157
xy	0.141
xz	-0.519
yz	1.004

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

	x	y	z
x	10.747	-0.299	-0.857
y	-0.299	7.435	0.533
z	-0.857	0.533	6.615

<r²> (average value of r²) Å²

<r²>	178.216
(<r²>)^1/2	13.350

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3PW91/6-31G(2df,p)

	hartrees
Energy at 0K	-196.479323
Energy at 298.15K	-196.489554
HF Energy	-196.479323
Nuclear repulsion energy	173.273684

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 B3PW91/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3235	3110	15.54
2	A	3150	3028	4.13
3	A	3132	3011	28.38
4	A	3128	3007	30.43
5	A	3117	2997	33.80
6	A	3077	2958	26.69
7	A	3067	2949	20.55
8	A	3042	2924	21.70
9	A	3032	2915	29.64
10	A	3019	2902	23.73
11	A	1723	1656	8.78
12	A	1500	1443	2.30
13	A	1492	1435	8.43
14	A	1482	1425	0.26
15	A	1472	1415	6.26
16	A	1447	1391	1.18
17	A	1406	1352	5.69
18	A	1368	1315	3.52
19	A	1350	1297	1.34
20	A	1321	1270	1.15
21	A	1283	1234	0.13
22	A	1253	1205	2.00
23	A	1190	1144	0.35
24	A	1096	1054	2.65
25	A	1079	1037	5.07
26	A	1041	1001	7.99
27	A	1009	970	1.72
28	A	943	906	36.05
29	A	937	901	0.21
30	A	881	847	0.30
31	A	870	836	2.14
32	A	770	740	4.19
33	A	645	620	7.16
34	A	431	414	0.43
35	A	384	369	1.57
36	A	296	284	0.18
37	A	218	210	0.13
38	A	122	117	0.01
39	A	93	89	0.06

Unscaled Zero Point Vibrational Energy (zpe) 30050.0 cm^-1
Scaled (by 0.9614) Zero Point Vibrational Energy (zpe) 28890.0 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 B3PW91/6-31G(2df,p)

A	B	C
0.30578	0.09954	0.08503

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

Geometric Data calculated at B3PW91/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.106	0.567	0.117
C2	-1.185	-0.243	-0.397
C3	-0.070	-0.894	0.365
C4	1.325	-0.521	-0.161
C5	1.672	0.953	0.025
H6	-2.890	1.004	-0.494
H7	-2.115	0.821	1.174
H8	-1.215	-0.466	-1.464
H9	-0.185	-1.985	0.302
H10	-0.148	-0.632	1.428
H11	2.070	-1.143	0.349
H12	1.388	-0.783	-1.226
H13	2.665	1.182	-0.374
H14	0.946	1.598	-0.480
H15	1.669	1.227	1.087

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.3295	2.5175	3.6099	3.7981	1.0857	1.0874	2.0883	3.1991	2.6437	4.5188	3.9788	4.8347	3.2761	3.9524
C2	1.3295		1.4986	2.5360	3.1250	2.1145	2.1126	1.0915	2.1265	2.1344	3.4587	2.7563	4.1042	2.8167	3.5355
C3	2.5175	1.4986		1.5373	2.5614	3.5055	2.7880	2.2003	1.0992	1.0974	2.1554	2.1609	3.5119	2.8206	2.8356
C4	3.6099	2.5360	1.5373		1.5258	4.4947	3.9263	2.8558	2.1539	2.1698	1.0968	1.0982	2.1768	2.1760	2.1748
C5	3.7981	3.1250	2.5614	1.5258		4.5913	3.9591	3.5454	3.4868	2.7912	2.1583	2.1591	1.0945	1.0945	1.0959
H6	1.0857	2.1145	3.5055	4.4947	4.5913		1.8483	2.4306	4.1085	3.7265	5.4704	4.6936	5.5586	3.8817	4.8299
H7	1.0874	2.1126	2.7880	3.9263	3.9591	1.8483		3.0705	3.5150	2.4581	4.6962	4.5389	5.0369	3.5652	3.8062
H8	2.0883	1.0915	2.2003	2.8558	3.5454	2.4306	3.0705		2.5468	3.0876	3.8136	2.6333	4.3541	3.1466	4.2062
H9	3.1991	2.1265	1.0992	2.1539	3.4868	4.1085	3.5150	2.5468		1.7610	2.4084	2.5004	4.3136	3.8378	3.7907
H10	2.6437	2.1344	1.0974	2.1698	2.7912	3.7265	2.4581	3.0876	1.7610		2.5195	3.0699	3.8010	3.1323	2.6213
H11	4.5188	3.4587	2.1554	1.0968	2.1583	5.4704	4.6962	3.8136	2.4084	2.5195		1.7535	2.5061	3.0766	2.5144
H12	3.9788	2.7563	2.1609	1.0982	2.1591	4.6936	4.5389	2.6333	2.5004	3.0699	1.7535		2.4933	2.5340	3.0768
H13	4.8347	4.1042	3.5119	2.1768	1.0945	5.5586	5.0369	4.3541	4.3136	3.8010	2.5061	2.4933		1.7714	1.7687
H14	3.2761	2.8167	2.8206	2.1760	1.0945	3.8817	3.5652	3.1466	3.8378	3.1323	3.0766	2.5340	1.7714		1.7651
H15	3.9524	3.5355	2.8356	2.1748	1.0959	4.8299	3.8062	4.2062	3.7907	2.6213	2.5144	3.0768	1.7687	1.7651

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	125.687	C1	C2	H8	118.894
C2	C1	H6	121.890	C2	C1	H7	121.561
C2	C3	C4	113.300	C2	C3	H9	108.910
C2	C3	H10	109.639	C3	C2	H8	115.418
C3	C4	C5	113.485	C3	C4	H11	108.674
C3	C4	H12	109.016	C4	C3	H9	108.418
C4	C3	H10	109.759	C4	C5	H13	111.285
C4	C5	H14	111.222	C4	C5	H15	111.036
C5	C4	H11	109.684	C5	C4	H12	109.662
H6	C1	H7	116.548	H9	C3	H10	106.583
H11	C4	H12	106.045	H13	C5	H14	108.041
H13	C5	H15	107.699	H14	C5	H15	107.384

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.366
2	C	0.012
3	C	-0.275
4	C	-0.231
5	C	-0.429
6	H	0.134
7	H	0.128
8	H	0.113
9	H	0.130
10	H	0.123
11	H	0.122
12	H	0.122
13	H	0.135
14	H	0.147
15	H	0.135

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

	x	y	z	Total
	0.276	-0.227	-0.044	0.360
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.267	-1.137	0.331
y	-1.137	-33.304	0.391
z	0.331	0.391	-31.579

Traceless
	x	y	z
x	-0.825	-1.137	0.331
y	-1.137	-0.881	0.391
z	0.331	0.391	1.706

Polar
3z²-r²	3.412
x²-y²	0.037
xy	-1.137
xz	0.331
yz	0.391

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

	x	y	z
x	9.473	-1.260	-0.203
y	-1.260	7.603	0.394
z	-0.203	0.394	7.420

<r²> (average value of r²) Å²

<r²>	152.964
(<r²>)^1/2	12.368

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

using model chemistry: B3PW91/6-31G(2df,p)

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: B3PW91/6-31G(2df,p)

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

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