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 CISD/6-31G

	hartrees
Energy at 0K	-195.498469
Energy at 298.15K	-195.508818
Nuclear repulsion energy	168.930308

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 CISD/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3296	3091	29.00
2	A	3216	3016	5.28
3	A	3195	2997	32.33
4	A	3170	2973	44.99
5	A	3167	2970	66.34
6	A	3131	2937	24.37
7	A	3108	2914	6.41
8	A	3095	2902	22.30
9	A	3088	2896	48.77
10	A	3071	2880	21.56
11	A	1780	1669	6.20
12	A	1603	1503	6.36
13	A	1594	1495	6.86
14	A	1590	1491	1.16
15	A	1582	1483	2.11
16	A	1544	1448	1.28
17	A	1514	1419	3.26
18	A	1466	1375	0.67
19	A	1406	1318	0.43
20	A	1390	1304	0.90
21	A	1388	1302	0.60
22	A	1342	1259	0.08
23	A	1270	1191	0.63
24	A	1179	1106	1.01
25	A	1109	1040	4.38
26	A	1087	1019	2.34
27	A	1072	1005	12.68
28	A	1004	942	51.05
29	A	995	933	0.19
30	A	937	879	4.48
31	A	927	869	1.82
32	A	784	735	2.32
33	A	668	627	9.26
34	A	457	429	0.96
35	A	400	376	0.16
36	A	250	235	0.04
37	A	240	225	0.09
38	A	104	98	0.01
39	A	93	88	0.05

Unscaled Zero Point Vibrational Energy (zpe) 31155.5 cm^-1
Scaled (by 0.9378) Zero Point Vibrational Energy (zpe) 29217.6 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 CISD/6-31G

A	B	C
0.60158	0.06972	0.06867

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

Geometric Data calculated at CISD/6-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.490	-0.223	-0.307
C2	1.426	0.349	0.270
C3	0.073	-0.308	0.445
C4	-1.060	0.452	-0.285
C5	-2.440	-0.201	-0.082
H6	3.436	0.297	-0.414
H7	2.455	-1.238	-0.693
H8	1.505	1.370	0.643
H9	0.117	-1.340	0.072
H10	-0.173	-0.369	1.515
H11	-1.086	1.490	0.072
H12	-0.822	0.496	-1.355
H13	-3.222	0.352	-0.612
H14	-2.442	-1.231	-0.457
H15	-2.706	-0.230	0.980

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.3390	2.5323	3.6133	4.9346	1.0847	1.0866	2.1000	2.6500	3.2294	3.9830	3.5476	5.7485	5.0361	5.3528
C2	1.3390		1.5135	2.5486	3.9199	2.1241	2.1230	1.0900	2.1455	2.1490	2.7656	2.7776	4.7301	4.2405	4.2316
C3	2.5323	1.5135		1.5469	2.5696	3.5228	2.7992	2.2147	1.0980	1.0996	2.1712	2.1650	3.5225	2.8269	2.8312
C4	3.6133	2.5486	1.5469		1.5399	4.4999	3.9215	2.8778	2.1730	2.1678	1.0981	1.0970	2.1887	2.1844	2.1851
C5	4.9346	3.9199	2.5696	1.5399		5.9057	5.0407	4.3074	2.8028	2.7781	2.1715	2.1729	1.0947	1.0958	1.0959
H6	1.0847	2.1241	3.5228	4.4999	5.9057		1.8427	2.4487	3.7324	4.1454	4.7015	4.3652	6.6605	6.0732	6.3198
H7	1.0866	2.1230	2.7992	3.9215	5.0407	1.8427		3.0807	2.4627	3.5410	4.5352	3.7665	5.8960	4.9031	5.5187
H8	2.1000	1.0900	2.2147	2.8778	4.3074	2.4487	3.0807		3.0977	2.5686	2.6558	3.1892	4.9951	4.8532	4.5170
H9	2.6500	2.1455	1.0980	2.1730	2.8028	3.7324	2.4627	3.0977		1.7630	3.0747	2.5078	3.8048	2.6153	3.1662
H10	3.2294	2.1490	1.0996	2.1678	2.7781	4.1454	3.5410	2.5686	1.7630		2.5238	3.0668	3.7867	3.1275	2.5927
H11	3.9830	2.7656	2.1712	1.0981	2.1715	4.7015	4.5352	2.6558	3.0747	2.5238		1.7589	2.5146	3.0856	2.5308
H12	3.5476	2.7776	2.1650	1.0970	2.1729	4.3652	3.7665	3.1892	2.5078	3.0668	1.7589		2.5159	2.5323	3.0867
H13	5.7485	4.7301	3.5225	2.1887	1.0947	6.6605	5.8960	4.9951	3.8048	3.7867	2.5146	2.5159		1.7715	1.7720
H14	5.0361	4.2405	2.8269	2.1844	1.0958	6.0732	4.9031	4.8532	2.6153	3.1275	3.0856	2.5323	1.7715		1.7715
H15	5.3528	4.2316	2.8312	2.1851	1.0959	6.3198	5.5187	4.5170	3.1662	2.5927	2.5308	3.0867	1.7720	1.7715

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	125.077	C1	C2	H8	119.309
C2	C1	H6	122.067	C2	C1	H7	121.798
C2	C3	C4	112.762	C2	C3	H9	109.458
C2	C3	H10	109.633	C3	C2	H8	115.610
C3	C4	C5	112.702	C3	C4	H11	109.169
C3	C4	H12	108.745	C4	C3	H9	109.305
C4	C3	H10	108.811	C4	C5	H13	111.230
C4	C5	H14	110.824	C4	C5	H15	110.869
C5	C4	H11	109.674	C5	C4	H12	109.844
H6	C1	H7	116.135	H9	C3	H10	106.686
H11	C4	H12	106.512	H13	C5	H14	107.941
H13	C5	H15	107.980	H14	C5	H15	107.860

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at CISD/6-31G

	hartrees
Energy at 0K	-195.498211
Energy at 298.15K	-195.508646
HF Energy	-195.063385
Nuclear repulsion energy	172.338967

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 CISD/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3296	3091	27.68
2	A	3216	3016	5.14
3	A	3192	2993	32.61
4	A	3181	2983	45.05
5	A	3166	2969	47.96
6	A	3126	2932	36.18
7	A	3116	2922	32.59
8	A	3098	2906	18.05
9	A	3087	2895	36.52
10	A	3073	2882	27.49
11	A	1779	1668	5.09
12	A	1601	1502	5.17
13	A	1594	1495	8.57
14	A	1590	1491	1.44
15	A	1580	1482	4.10
16	A	1544	1448	1.65
17	A	1515	1420	5.48
18	A	1466	1375	2.69
19	A	1434	1345	0.72
20	A	1399	1312	0.78
21	A	1365	1280	0.23
22	A	1328	1245	1.02
23	A	1266	1187	0.50
24	A	1166	1093	4.94
25	A	1125	1055	1.42
26	A	1081	1014	7.36
27	A	1071	1004	7.44
28	A	1005	942	54.45
29	A	973	913	0.48
30	A	942	883	0.27
31	A	898	842	2.14
32	A	814	764	3.16
33	A	669	627	8.72
34	A	454	426	0.44
35	A	412	386	1.55
36	A	306	287	0.15
37	A	231	216	0.08
38	A	121	113	0.02
39	A	89	84	0.05

Unscaled Zero Point Vibrational Energy (zpe) 31182.5 cm^-1
Scaled (by 0.9378) Zero Point Vibrational Energy (zpe) 29242.9 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 CISD/6-31G

A	B	C
0.30056	0.09871	0.08412

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

Geometric Data calculated at CISD/6-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.115	0.569	0.121
C2	-1.191	-0.244	-0.406
C3	-0.069	-0.907	0.365
C4	1.338	-0.525	-0.160
C5	1.672	0.967	0.026
H6	-2.901	1.015	-0.480
H7	-2.121	0.819	1.179
H8	-1.223	-0.467	-1.473
H9	-0.184	-1.998	0.306
H10	-0.145	-0.636	1.426
H11	2.086	-1.135	0.363
H12	1.409	-0.790	-1.224
H13	2.678	1.193	-0.344
H14	0.960	1.600	-0.513
H15	1.631	1.243	1.086

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.3392	2.5352	3.6339	3.8092	1.0848	1.0866	2.1002	3.2176	2.6527	4.5399	4.0092	4.8556	3.3052	3.9265
C2	1.3392		1.5143	2.5571	3.1387	2.1244	2.1229	1.0904	2.1438	2.1456	3.4818	2.7796	4.1278	2.8361	3.5215
C3	2.5352	1.5143		1.5492	2.5796	3.5252	2.8029	2.2140	1.0989	1.0982	2.1663	2.1722	3.5287	2.8483	2.8335
C4	3.6339	2.5571	1.5492		1.5402	4.5217	3.9460	2.8786	2.1691	2.1748	1.0971	1.0982	2.1862	2.1875	2.1826
C5	3.8092	3.1387	2.5796	1.5402		4.6009	3.9676	3.5608	3.5092	2.7988	2.1682	2.1713	1.0949	1.0942	1.0961
H6	1.0848	2.1244	3.5252	4.5217	4.6009		1.8428	2.4489	4.1319	3.7351	5.4951	4.7309	5.5831	3.9056	4.8000
H7	1.0866	2.1229	2.8029	3.9460	3.9676	1.8428		3.0808	3.5283	2.4667	4.7099	4.5631	5.0487	3.6012	3.7775
H8	2.1002	1.0904	2.2140	2.8786	3.5608	2.4489	3.0808		2.5666	3.0973	3.8422	2.6629	4.3867	3.1561	4.1966
H9	3.2176	2.1438	1.0989	2.1691	3.5092	4.1319	3.5283	2.5666		1.7635	2.4294	2.5178	4.3353	3.8636	3.7955
H10	2.6527	2.1456	1.0982	2.1748	2.7988	3.7351	2.4667	3.0973	1.7635		2.5211	3.0757	3.8008	3.1595	2.6080
H11	4.5399	3.4818	2.1663	1.0971	2.1682	5.4951	4.7099	3.8422	2.4294	2.5211		1.7594	2.5035	3.0843	2.5261
H12	4.0092	2.7796	2.1722	1.0982	2.1713	4.7309	4.5631	2.6629	2.5178	3.0757	1.7594		2.5129	2.5333	3.0842
H13	4.8556	4.1278	3.5287	2.1862	1.0949	5.5831	5.0487	4.3867	4.3353	3.8008	2.5035	2.5129		1.7730	1.7721
H14	3.3052	2.8361	2.8483	2.1875	1.0942	3.9056	3.6012	3.1561	3.8636	3.1595	3.0843	2.5333	1.7730		1.7696
H15	3.9265	3.5215	2.8335	2.1826	1.0961	4.8000	3.7775	4.1966	3.7955	2.6080	2.5261	3.0842	1.7721	1.7696

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	125.247	C1	C2	H8	119.289
C2	C1	H6	122.078	C2	C1	H7	121.780
C2	C3	C4	113.164	C2	C3	H9	109.220
C2	C3	H10	109.399	C3	C2	H8	115.463
C3	C4	C5	113.225	C3	C4	H11	108.686
C3	C4	H12	109.083	C4	C3	H9	108.802
C4	C3	H10	109.282	C4	C5	H13	111.000
C4	C5	H14	111.146	C4	C5	H15	110.641
C5	C4	H11	109.455	C5	C4	H12	109.629
H6	C1	H7	116.141	H9	C3	H10	106.772
H11	C4	H12	106.540	H13	C5	H14	108.175
H13	C5	H15	107.960	H14	C5	H15	107.789

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: CISD/6-31G

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: CISD/6-31G

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

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