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 MP2=FULL/6-31+G**

	hartrees
Energy at 0K	-195.903981
Energy at 298.15K	-195.914239
HF Energy	-195.160893
Nuclear repulsion energy	170.334406

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 MP2=FULL/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3330	3128	15.55
2	A	3232	3035	4.34
3	A	3218	3022	26.26
4	A	3212	3017	31.31
5	A	3208	3013	42.48
6	A	3172	2979	22.24
7	A	3149	2958	3.56
8	A	3114	2925	51.81
9	A	3113	2924	16.86
10	A	3094	2906	16.16
11	A	1722	1617	9.03
12	A	1551	1457	6.84
13	A	1546	1452	7.65
14	A	1538	1444	0.95
15	A	1527	1434	3.09
16	A	1492	1402	0.93
17	A	1456	1368	2.98
18	A	1419	1333	0.40
19	A	1356	1273	0.84
20	A	1344	1262	0.22
21	A	1322	1242	1.95
22	A	1296	1217	0.19
23	A	1228	1153	0.26
24	A	1147	1077	1.24
25	A	1097	1030	1.47
26	A	1056	992	4.42
27	A	1029	967	21.88
28	A	982	922	0.90
29	A	925	869	45.69
30	A	915	859	3.14
31	A	896	842	0.83
32	A	762	716	1.59
33	A	649	610	11.92
34	A	443	416	1.12
35	A	390	367	0.29
36	A	257	241	0.01
37	A	236	222	0.11
38	A	106	99	0.05
39	A	99	93	0.09

Unscaled Zero Point Vibrational Energy (zpe) 30813.0 cm^-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 28939.6 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 MP2=FULL/6-31+G**

A	B	C
0.60155	0.07129	0.07038

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

Geometric Data calculated at MP2=FULL/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.460	-0.236	-0.309
C2	1.407	0.356	0.271
C3	0.069	-0.288	0.462
C4	-1.042	0.434	-0.303
C5	-2.410	-0.199	-0.080
H6	3.400	0.282	-0.437
H7	2.403	-1.255	-0.667
H8	1.504	1.382	0.616
H9	0.118	-1.330	0.137
H10	-0.187	-0.298	1.526
H11	-1.066	1.482	0.005
H12	-0.797	0.427	-1.367
H13	-3.186	0.326	-0.635
H14	-2.412	-1.240	-0.404
H15	-2.679	-0.178	0.976

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.3405	2.5126	3.5656	4.8759	1.0804	1.0821	2.0941	2.6233	3.2212	3.9347	3.4883	5.6834	4.9758	5.2981
C2	1.3405		1.4969	2.5164	3.8731	2.1166	2.1142	1.0862	2.1269	2.1308	2.7297	2.7470	4.6814	4.1939	4.1808
C3	2.5126	1.4969		1.5298	2.5394	3.4966	2.7668	2.2073	1.0929	1.0944	2.1514	2.1460	3.4894	2.7951	2.7986
C4	3.5656	2.5164	1.5298		1.5237	4.4468	3.8540	2.8685	2.1567	2.1471	1.0926	1.0918	2.1721	2.1651	2.1658
C5	4.8759	3.8731	2.5394	1.5237		5.8410	4.9625	4.2787	2.7785	2.7442	2.1536	2.1564	1.0890	1.0899	1.0899
H6	1.0804	2.1166	3.4966	4.4468	5.8410		1.8464	2.4314	3.7010	4.1293	4.6456	4.3016	6.5892	6.0083	6.2583
H7	1.0821	2.1142	2.7668	3.8540	4.9625	1.8464		3.0671	2.4230	3.5257	4.4695	3.6825	5.8085	4.8226	5.4490
H8	2.0941	1.0862	2.2073	2.8685	4.2787	2.4314	3.0671		3.0834	2.5511	2.6440	3.1846	4.9678	4.8222	4.4795
H9	2.6233	2.1269	1.0929	2.1567	2.7785	3.7010	2.4230	3.0834		1.7575	3.0540	2.4874	3.7760	2.5893	3.1402
H10	3.2212	2.1308	1.0944	2.1471	2.7442	4.1293	3.5257	2.5511	1.7575		2.4999	3.0437	3.7487	3.0925	2.5553
H11	3.9347	2.7297	2.1514	1.0926	2.1536	4.6456	4.4695	2.6440	3.0540	2.4999		1.7515	2.4977	3.0634	2.5096
H12	3.4883	2.7470	2.1460	1.0918	2.1564	4.3016	3.6825	3.1846	2.4874	3.0437	1.7515		2.5004	2.5127	3.0656
H13	5.6834	4.6814	3.4894	2.1721	1.0890	6.5892	5.8085	4.9678	3.7760	3.7487	2.4977	2.5004		1.7619	1.7624
H14	4.9758	4.1939	2.7951	2.1651	1.0899	6.0083	4.8226	4.8222	2.5893	3.0925	3.0634	2.5127	1.7619		1.7617
H15	5.2981	4.1808	2.7986	2.1658	1.0899	6.2583	5.4490	4.4795	3.1402	2.5553	2.5096	3.0656	1.7624	1.7617

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	124.545	C1	C2	H8	118.924
C2	C1	H6	121.556	C2	C1	H7	121.182
C2	C3	C4	112.483	C2	C3	H9	109.435
C2	C3	H10	109.655	C3	C2	H8	116.519
C3	C4	C5	112.530	C3	C4	H11	109.111
C3	C4	H12	108.734	C4	C3	H9	109.509
C4	C3	H10	108.667	C4	C5	H13	111.388
C4	C5	H14	110.775	C4	C5	H15	110.825
C5	C4	H11	109.705	C5	C4	H12	109.970
H6	C1	H7	117.261	H9	C3	H10	106.935
H11	C4	H12	106.610	H13	C5	H14	107.918
H13	C5	H15	107.959	H14	C5	H15	107.833

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at MP2=FULL/6-31+G**

	hartrees
Energy at 0K	-195.903888
Energy at 298.15K	-195.914224
HF Energy	-195.159809
Nuclear repulsion energy	173.913144

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 MP2=FULL/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3330	3127	14.91
2	A	3231	3034	4.10
3	A	3220	3024	31.32
4	A	3213	3017	27.68
5	A	3206	3012	30.93
6	A	3166	2974	28.02
7	A	3155	2963	20.05
8	A	3116	2926	21.85
9	A	3111	2922	36.66
10	A	3098	2910	24.42
11	A	1722	1617	6.87
12	A	1551	1457	5.22
13	A	1544	1451	9.25
14	A	1534	1441	0.49
15	A	1523	1430	6.75
16	A	1492	1401	0.84
17	A	1459	1370	6.10
18	A	1409	1323	2.20
19	A	1385	1301	0.89
20	A	1343	1262	0.94
21	A	1317	1237	0.41
22	A	1284	1206	1.40
23	A	1223	1148	0.30
24	A	1128	1060	2.10
25	A	1106	1039	4.14
26	A	1041	977	7.33
27	A	1031	968	15.17
28	A	961	903	1.04
29	A	924	868	47.86
30	A	906	851	0.17
31	A	889	835	1.48
32	A	793	745	2.63
33	A	647	608	10.53
34	A	440	413	0.31
35	A	400	375	1.71
36	A	304	285	0.19
37	A	235	221	0.05
38	A	122	115	0.04
39	A	92	86	0.09

Unscaled Zero Point Vibrational Energy (zpe) 30824.8 cm^-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 28950.6 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 MP2=FULL/6-31+G**

A	B	C
0.30201	0.10192	0.08644

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

Geometric Data calculated at MP2=FULL/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.086	0.565	0.126
C2	-1.167	-0.253	-0.407
C3	-0.060	-0.910	0.358
C4	1.329	-0.515	-0.154
C5	1.628	0.969	0.024
H6	-2.863	1.012	-0.477
H7	-2.080	0.801	1.181
H8	-1.207	-0.463	-1.473
H9	-0.168	-1.995	0.286
H10	-0.147	-0.649	1.416
H11	2.080	-1.104	0.377
H12	1.411	-0.785	-1.209
H13	2.630	1.212	-0.325
H14	0.918	1.582	-0.530
H15	1.560	1.251	1.075

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.3404	2.5161	3.5926	3.7367	1.0805	1.0821	2.0938	3.2028	2.6262	4.4943	3.9791	4.7816	3.2387	3.8297
C2	1.3404		1.4974	2.5229	3.0801	2.1168	2.1139	1.0868	2.1250	2.1266	3.4468	2.7521	4.0707	2.7800	3.4490
C3	2.5161	1.4974		1.5327	2.5474	3.4994	2.7719	2.2060	1.0935	1.0932	2.1487	2.1537	3.4939	2.8200	2.7942
C4	3.5926	2.5229	1.5327		1.5234	4.4732	3.8904	2.8593	2.1515	2.1594	1.0918	1.0929	2.1686	2.1690	2.1631
C5	3.7367	3.0801	2.5474	1.5234		4.5183	3.8873	3.5104	3.4756	2.7761	2.1510	2.1543	1.0892	1.0885	1.0905
H6	1.0805	2.1168	3.4994	4.4732	4.5183		1.8465	2.4309	4.1098	3.7040	5.4438	4.6938	5.4985	3.8240	4.6935
H7	1.0821	2.1139	2.7719	3.8904	3.8873	1.8465		3.0669	3.5040	2.4276	4.6451	4.5186	4.9619	3.5389	3.6691
H8	2.0938	1.0868	2.2060	2.8593	3.5104	2.4309	3.0669		2.5537	3.0829	3.8254	2.6510	4.3411	3.0963	4.1334
H9	3.2028	2.1250	1.0935	2.1515	3.4756	4.1098	3.5040	2.5537		1.7579	2.4196	2.4895	4.3003	3.8264	3.7613
H10	2.6262	2.1266	1.0932	2.1594	2.7761	3.7040	2.4276	3.0829	1.7579		2.4991	3.0564	3.7698	3.1462	2.5772
H11	4.4943	3.4468	2.1487	1.0918	2.1510	5.4438	4.6451	3.8254	2.4196	2.4991		1.7510	2.4824	3.0635	2.5105
H12	3.9791	2.7521	2.1537	1.0929	2.1543	4.6938	4.5186	2.6510	2.4895	3.0564	1.7510		2.5007	2.5108	3.0631
H13	4.7816	4.0707	3.4939	2.1686	1.0892	5.4985	4.9619	4.3411	4.3003	3.7698	2.4824	2.5007		1.7631	1.7627
H14	3.2387	2.7800	2.8200	2.1690	1.0885	3.8240	3.5389	3.0963	3.8264	3.1462	3.0635	2.5108	1.7631		1.7596
H15	3.8297	3.4490	2.7942	2.1631	1.0905	4.6935	3.6691	4.1334	3.7613	2.5772	2.5105	3.0631	1.7627	1.7596

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	124.813	C1	C2	H8	118.863
C2	C1	H6	121.574	C2	C1	H7	121.162
C2	C3	C4	112.726	C2	C3	H9	109.211
C2	C3	H10	109.357	C3	C2	H8	116.323
C3	C4	C5	112.929	C3	C4	H11	108.748
C3	C4	H12	109.080	C4	C3	H9	108.867
C4	C3	H10	109.505	C4	C5	H13	111.125
C4	C5	H14	111.202	C4	C5	H15	110.603
C5	C4	H11	109.566	C5	C4	H12	109.769
H6	C1	H7	117.264	H9	C3	H10	107.011
H11	C4	H12	106.543	H13	C5	H14	108.122
H13	C5	H15	107.936	H14	C5	H15	107.714

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2=FULL/6-31+G**

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: MP2=FULL/6-31+G**

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

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