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 MP2/6-31G**

	hartrees
Energy at 0K	-195.868275
Energy at 298.15K	-195.878541
HF Energy	-195.156358
Nuclear repulsion energy	170.308572

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 MP2/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3336	3124	16.47
2	A	3239	3033	4.38
3	A	3224	3019	27.47
4	A	3221	3016	29.05
5	A	3218	3014	37.87
6	A	3180	2978	23.48
7	A	3156	2956	4.48
8	A	3124	2926	42.42
9	A	3123	2924	15.95
10	A	3102	2905	16.70
11	A	1737	1627	4.42
12	A	1566	1467	3.38
13	A	1560	1461	5.42
14	A	1551	1452	0.53
15	A	1537	1439	2.16
16	A	1499	1404	0.83
17	A	1465	1372	1.29
18	A	1427	1337	0.71
19	A	1366	1280	0.48
20	A	1351	1266	0.20
21	A	1327	1243	3.85
22	A	1305	1223	0.21
23	A	1233	1155	0.32
24	A	1151	1078	0.92
25	A	1100	1030	0.99
26	A	1062	994	4.60
27	A	1042	976	12.82
28	A	985	922	0.66
29	A	930	871	34.81
30	A	918	859	1.93
31	A	898	841	0.49
32	A	763	714	1.89
33	A	651	610	7.49
34	A	443	415	1.11
35	A	390	365	0.13
36	A	261	244	0.01
37	A	238	223	0.08
38	A	107	100	0.01
39	A	97	90	0.05

Unscaled Zero Point Vibrational Energy (zpe) 30939.5 cm^-1
Scaled (by 0.9365) Zero Point Vibrational Energy (zpe) 28974.9 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 MP2/6-31G**

A	B	C
0.59965	0.07129	0.07041

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

Geometric Data calculated at MP2/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.457	-0.237	-0.311
C2	1.409	0.357	0.271
C3	0.070	-0.286	0.466
C4	-1.042	0.433	-0.302
C5	-2.410	-0.200	-0.082
H6	3.399	0.276	-0.444
H7	2.397	-1.257	-0.667
H8	1.507	1.383	0.614
H9	0.117	-1.331	0.147
H10	-0.186	-0.292	1.531
H11	-1.067	1.483	0.002
H12	-0.794	0.426	-1.366
H13	-3.185	0.324	-0.640
H14	-2.412	-1.241	-0.402
H15	-2.683	-0.176	0.974

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.3380	2.5111	3.5625	4.8734	1.0806	1.0823	2.0938	2.6239	3.2223	3.9340	3.4822	5.6802	4.9725	5.2988
C2	1.3380		1.4983	2.5182	3.8761	2.1161	2.1124	1.0863	2.1293	2.1338	2.7334	2.7460	4.6843	4.1963	4.1861
C3	2.5111	1.4983		1.5309	2.5417	3.4967	2.7648	2.2072	1.0933	1.0949	2.1532	2.1474	3.4920	2.7977	2.8016
C4	3.5625	2.5182	1.5309		1.5242	4.4460	3.8492	2.8700	2.1574	2.1490	1.0930	1.0922	2.1731	2.1661	2.1665
C5	4.8734	3.8761	2.5417	1.5242		5.8405	4.9575	4.2819	2.7781	2.7487	2.1545	2.1573	1.0894	1.0902	1.0902
H6	1.0806	2.1161	3.4967	4.4460	5.8405		1.8450	2.4345	3.7020	4.1323	4.6481	4.2966	6.5880	6.0061	6.2616
H7	1.0823	2.1124	2.7648	3.8492	4.9575	1.8450		3.0670	2.4228	3.5265	4.4673	3.6753	5.8025	4.8165	5.4471
H8	2.0938	1.0863	2.2072	2.8700	4.2819	2.4345	3.0670		3.0846	2.5520	2.6476	3.1833	4.9712	4.8247	4.4848
H9	2.6239	2.1293	1.0933	2.1574	2.7781	3.7020	2.4228	3.0846		1.7563	3.0555	2.4909	3.7764	2.5890	3.1392
H10	3.2223	2.1338	1.0949	2.1490	2.7487	4.1323	3.5265	2.5520	1.7563		2.5025	3.0458	3.7533	3.0969	2.5607
H11	3.9340	2.7334	2.1532	1.0930	2.1545	4.6481	4.4673	2.6476	3.0555	2.5025		1.7502	2.4985	3.0648	2.5112
H12	3.4822	2.7460	2.1474	1.0922	2.1573	4.2966	3.6753	3.1833	2.4909	3.0458	1.7502		2.5011	2.5151	3.0667
H13	5.6802	4.6843	3.4920	2.1731	1.0894	6.5880	5.8025	4.9712	3.7764	3.7533	2.4985	2.5011		1.7623	1.7627
H14	4.9725	4.1963	2.7977	2.1661	1.0902	6.0061	4.8165	4.8247	2.5890	3.0969	3.0648	2.5151	1.7623		1.7614
H15	5.2988	4.1861	2.8016	2.1665	1.0902	6.2616	5.4471	4.4848	3.1392	2.5607	2.5112	3.0667	1.7627	1.7614

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	124.495	C1	C2	H8	119.101
C2	C1	H6	121.709	C2	C1	H7	121.212
C2	C3	C4	112.465	C2	C3	H9	109.506
C2	C3	H10	109.767	C3	C2	H8	116.390
C3	C4	C5	112.604	C3	C4	H11	109.153
C3	C4	H12	108.748	C4	C3	H9	109.463
C4	C3	H10	108.715	C4	C5	H13	111.414
C4	C5	H14	110.810	C4	C5	H15	110.837
C5	C4	H11	109.713	C5	C4	H12	109.985
H6	C1	H7	117.079	H9	C3	H10	106.760
H11	C4	H12	106.442	H13	C5	H14	107.913
H13	C5	H15	107.946	H14	C5	H15	107.775

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at MP2/6-31G**

	hartrees
Energy at 0K	-195.868560
Energy at 298.15K	-195.878913
HF Energy	-195.155658
Nuclear repulsion energy	174.051262

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 MP2/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3336	3124	15.56
2	A	3238	3032	3.94
3	A	3231	3026	28.26
4	A	3220	3015	32.21
5	A	3217	3013	22.69
6	A	3174	2973	27.10
7	A	3163	2962	20.97
8	A	3127	2928	19.35
9	A	3120	2922	29.38
10	A	3107	2909	23.50
11	A	1737	1626	3.26
12	A	1566	1466	2.86
13	A	1559	1460	6.80
14	A	1547	1449	0.31
15	A	1535	1438	4.76
16	A	1499	1404	0.74
17	A	1467	1374	4.37
18	A	1416	1326	3.20
19	A	1394	1305	1.41
20	A	1350	1264	1.28
21	A	1326	1242	0.16
22	A	1294	1212	1.45
23	A	1228	1150	0.36
24	A	1135	1063	2.31
25	A	1109	1038	3.36
26	A	1047	981	10.81
27	A	1039	973	5.16
28	A	964	903	0.97
29	A	930	871	34.34
30	A	909	852	0.33
31	A	893	837	0.80
32	A	796	745	2.83
33	A	653	611	6.81
34	A	438	410	0.32
35	A	403	377	1.65
36	A	306	286	0.21
37	A	239	224	0.10
38	A	123	115	0.02
39	A	91	85	0.04

Unscaled Zero Point Vibrational Energy (zpe) 30961.8 cm^-1
Scaled (by 0.9365) Zero Point Vibrational Energy (zpe) 28995.8 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 MP2/6-31G**

A	B	C
0.29844	0.10314	0.08698

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

Geometric Data calculated at MP2/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.066	0.576	0.123
C2	-1.171	-0.269	-0.402
C3	-0.057	-0.917	0.364
C4	1.328	-0.512	-0.155
C5	1.612	0.975	0.018
H6	-2.847	1.021	-0.477
H7	-2.040	0.839	1.172
H8	-1.228	-0.507	-1.461
H9	-0.157	-2.005	0.299
H10	-0.141	-0.652	1.421
H11	2.087	-1.095	0.370
H12	1.406	-0.782	-1.212
H13	2.605	1.232	-0.350
H14	0.883	1.578	-0.520
H15	1.561	1.255	1.071

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.3382	2.5144	3.5747	3.7014	1.0808	1.0823	2.0937	3.2148	2.6268	4.4838	3.9597	4.7405	3.1803	3.8104
C2	1.3382		1.4987	2.5223	3.0771	2.1166	2.1123	1.0868	2.1288	2.1288	3.4487	2.7491	4.0633	2.7646	3.4578
C3	2.5144	1.4987		1.5335	2.5468	3.4994	2.7694	2.2061	1.0940	1.0935	2.1520	2.1543	3.4948	2.8090	2.7995
C4	3.5747	2.5223	1.5335		1.5238	4.4590	3.8641	2.8697	2.1537	2.1593	1.0923	1.0932	2.1702	2.1679	2.1633
C5	3.7014	3.0771	2.5468	1.5238		4.4870	3.8330	3.5285	3.4765	2.7731	2.1528	2.1547	1.0894	1.0887	1.0906
H6	1.0808	2.1166	3.4994	4.4590	4.4870		1.8452	2.4341	4.1224	3.7050	5.4354	4.6775	5.4577	3.7716	4.6784
H7	1.0823	2.1123	2.7694	3.8641	3.8330	1.8452		3.0668	3.5207	2.4275	4.6283	4.4931	4.9040	3.4575	3.6271
H8	2.0937	1.0868	2.2061	2.8697	3.5285	2.4341	3.0668		2.5469	3.0837	3.8325	2.6597	4.3531	3.1129	4.1587
H9	3.2148	2.1288	1.0940	2.1537	3.4765	4.1224	3.5207	2.5469		1.7573	2.4225	2.4938	4.3038	3.8194	3.7645
H10	2.6268	2.1288	1.0935	2.1593	2.7731	3.7050	2.4275	3.0837	1.7573		2.5033	3.0566	3.7717	3.1290	2.5802
H11	4.4838	3.4487	2.1520	1.0923	2.1528	5.4354	4.6283	3.8325	2.4225	2.5033		1.7506	2.4900	3.0642	2.5079
H12	3.9597	2.7491	2.1543	1.0932	2.1547	4.6775	4.4931	2.6597	2.4938	3.0566	1.7506		2.4975	2.5148	3.0634
H13	4.7405	4.0633	3.4948	2.1702	1.0894	5.4577	4.9040	4.3531	4.3038	3.7717	2.4900	2.4975		1.7649	1.7628
H14	3.1803	2.7646	2.8090	2.1679	1.0887	3.7716	3.4575	3.1129	3.8194	3.1290	3.0642	2.5148	1.7649		1.7594
H15	3.8104	3.4578	2.7995	2.1633	1.0906	4.6784	3.6271	4.1587	3.7645	2.5802	2.5079	3.0634	1.7628	1.7594

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	124.732	C1	C2	H8	119.033
C2	C1	H6	121.725	C2	C1	H7	121.185
C2	C3	C4	112.572	C2	C3	H9	109.399
C2	C3	H10	109.423	C3	C2	H8	116.231
C3	C4	C5	112.819	C3	C4	H11	108.920
C3	C4	H12	109.045	C4	C3	H9	108.956
C4	C3	H10	109.424	C4	C5	H13	111.212
C4	C5	H14	111.066	C4	C5	H15	110.583
C5	C4	H11	109.652	C5	C4	H12	109.749
H6	C1	H7	117.089	H9	C3	H10	106.905
H11	C4	H12	106.451	H13	C5	H14	108.247
H13	C5	H15	107.925	H14	C5	H15	107.672

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/6-31G**

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: MP2/6-31G**

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

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