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=FULL/6-31G(2df,p)

	hartrees
Energy at 0K	-196.012755
Energy at 298.15K	-196.023042
HF Energy	-195.166101
Nuclear repulsion energy	170.946717

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/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3316	3117	8.90
2	A	3223	3029	2.83
3	A	3210	3017	21.95
4	A	3208	3015	22.44
5	A	3207	3014	17.91
6	A	3171	2981	15.41
7	A	3149	2960	2.37
8	A	3115	2927	34.75
9	A	3112	2925	10.42
10	A	3094	2908	10.88
11	A	1716	1613	6.10
12	A	1550	1457	4.56
13	A	1545	1452	6.36
14	A	1533	1441	0.97
15	A	1517	1426	2.67
16	A	1475	1386	1.66
17	A	1439	1353	2.15
18	A	1402	1318	0.95
19	A	1359	1278	0.32
20	A	1339	1259	0.27
21	A	1310	1231	1.82
22	A	1293	1215	0.25
23	A	1218	1145	0.36
24	A	1143	1074	1.66
25	A	1099	1033	0.74
26	A	1058	995	9.20
27	A	1046	983	5.91
28	A	981	922	0.88
29	A	948	891	30.72
30	A	915	860	5.33
31	A	890	836	0.59
32	A	763	717	2.73
33	A	663	623	7.84
34	A	439	412	1.25
35	A	387	364	0.09
36	A	265	249	0.01
37	A	239	225	0.10
38	A	109	102	0.02
39	A	99	93	0.05

Unscaled Zero Point Vibrational Energy (zpe) 30770.8 cm^-1
Scaled (by 0.9399) Zero Point Vibrational Energy (zpe) 28921.5 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/6-31G(2df,p)

A	B	C
0.59236	0.07222	0.07162

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

Geometric Data calculated at MP2=FULL/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.433	-0.231	-0.325
C2	1.401	0.347	0.287
C3	0.066	-0.287	0.486
C4	-1.022	0.423	-0.316
C5	-2.395	-0.188	-0.086
H6	3.372	0.284	-0.466
H7	2.367	-1.244	-0.700
H8	1.505	1.366	0.647
H9	0.108	-1.339	0.194
H10	-0.206	-0.261	1.545
H11	-1.036	1.481	-0.045
H12	-0.763	0.379	-1.376
H13	-3.163	0.323	-0.666
H14	-2.406	-1.240	-0.372
H15	-2.676	-0.128	0.965

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.3317	2.5030	3.5165	4.8346	1.0805	1.0821	2.0877	2.6274	3.2345	3.8784	3.4189	5.6336	4.9427	5.2704
C2	1.3317		1.4918	2.4986	3.8524	2.1109	2.1066	1.0859	2.1271	2.1296	2.7082	2.7291	4.6628	4.1766	4.1606
C3	2.5030	1.4918		1.5271	2.5289	3.4880	2.7598	2.1980	1.0922	1.0937	2.1496	2.1440	3.4821	2.7842	2.7879
C4	3.5165	2.4986	1.5271		1.5207	4.3991	3.7962	2.8643	2.1542	2.1448	1.0921	1.0913	2.1715	2.1635	2.1637
C5	4.8346	3.8524	2.5289	1.5207		5.7995	4.9164	4.2623	2.7691	2.7317	2.1529	2.1564	1.0891	1.0897	1.0897
H6	1.0805	2.1109	3.4880	4.3991	5.7995		1.8441	2.4286	3.7049	4.1406	4.5871	4.2348	6.5384	5.9760	6.2290
H7	1.0821	2.1066	2.7598	3.7962	4.9164	1.8441		3.0613	2.4312	3.5531	4.4082	3.5897	5.7475	4.7835	5.4265
H8	2.0877	1.0859	2.1980	2.8643	4.2623	2.4286	3.0613		3.0782	2.5260	2.6357	3.1949	4.9601	4.8085	4.4515
H9	2.6274	2.1271	1.0922	2.1542	2.7691	3.7049	2.4312	3.0782		1.7570	3.0518	2.4843	3.7678	2.5781	3.1319
H10	3.2345	2.1296	1.0937	2.1448	2.7317	4.1406	3.5531	2.5260	1.7570		2.4999	3.0416	3.7385	3.0782	2.5410
H11	3.8784	2.7082	2.1496	1.0921	2.1529	4.5871	4.4082	2.6357	3.0518	2.4999		1.7490	2.5004	3.0631	2.5097
H12	3.4189	2.7291	2.1440	1.0913	2.1564	4.2348	3.5897	3.1949	2.4843	3.0416	1.7490		2.5035	2.5150	3.0655
H13	5.6336	4.6628	3.4821	2.1715	1.0891	6.5384	5.7475	4.9601	3.7678	3.7385	2.5004	2.5035		1.7607	1.7611
H14	4.9427	4.1766	2.7842	2.1635	1.0897	5.9760	4.7835	4.8085	2.5781	3.0782	3.0631	2.5150	1.7607		1.7598
H15	5.2704	4.1606	2.7879	2.1637	1.0897	6.2290	5.4265	4.4515	3.1319	2.5410	2.5097	3.0655	1.7611	1.7598

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	124.768	C1	C2	H8	119.078
C2	C1	H6	121.773	C2	C1	H7	121.211
C2	C3	C4	111.704	C2	C3	H9	109.837
C2	C3	H10	109.950	C3	C2	H8	116.121
C3	C4	C5	112.144	C3	C4	H11	109.181
C3	C4	H12	108.788	C4	C3	H9	109.532
C4	C3	H10	108.713	C4	C5	H13	111.555
C4	C5	H14	110.872	C4	C5	H15	110.887
C5	C4	H11	109.885	C5	C4	H12	110.212
H6	C1	H7	117.015	H9	C3	H10	106.983
H11	C4	H12	106.460	H13	C5	H14	107.819
H13	C5	H15	107.850	H14	C5	H15	107.696

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at MP2=FULL/6-31G(2df,p)

	hartrees
Energy at 0K	-196.013806
Energy at 298.15K	-196.024173
HF Energy	-195.165121
Nuclear repulsion energy	174.861984

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/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3316	3116	8.26
2	A	3221	3027	2.25
3	A	3217	3024	17.42
4	A	3206	3013	31.56
5	A	3204	3012	5.05
6	A	3164	2974	18.71
7	A	3153	2964	13.10
8	A	3115	2928	16.97
9	A	3110	2923	21.48
10	A	3096	2910	17.26
11	A	1715	1612	4.54
12	A	1549	1456	2.77
13	A	1541	1449	8.72
14	A	1529	1437	0.62
15	A	1516	1425	5.72
16	A	1475	1386	1.83
17	A	1441	1354	6.09
18	A	1396	1312	2.17
19	A	1378	1295	0.75
20	A	1337	1257	0.99
21	A	1309	1230	0.29
22	A	1284	1207	1.80
23	A	1214	1141	0.31
24	A	1126	1058	1.17
25	A	1104	1037	4.80
26	A	1054	991	11.48
27	A	1031	969	1.57
28	A	960	902	1.91
29	A	948	891	32.16
30	A	904	850	0.77
31	A	895	841	1.24
32	A	791	744	4.06
33	A	663	623	7.22
34	A	434	408	0.30
35	A	400	376	1.86
36	A	309	291	0.20
37	A	239	225	0.11
38	A	124	116	0.03
39	A	94	88	0.04

Unscaled Zero Point Vibrational Energy (zpe) 30780.6 cm^-1
Scaled (by 0.9399) Zero Point Vibrational Energy (zpe) 28930.6 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/6-31G(2df,p)

A	B	C
0.29572	0.10583	0.08860

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

Geometric Data calculated at MP2=FULL/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.036	0.583	0.113
C2	-1.162	-0.289	-0.387
C3	-0.048	-0.923	0.377
C4	1.319	-0.506	-0.168
C5	1.579	0.981	0.017
H6	-2.815	1.021	-0.494
H7	-1.998	0.881	1.153
H8	-1.231	-0.560	-1.437
H9	-0.141	-2.010	0.319
H10	-0.122	-0.649	1.432
H11	2.096	-1.083	0.335
H12	1.376	-0.765	-1.227
H13	2.549	1.269	-0.387
H14	0.813	1.573	-0.480
H15	1.565	1.245	1.074

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.3320	2.5073	3.5380	3.6378	1.0806	1.0822	2.0876	3.2185	2.6304	4.4611	3.9055	4.6622	3.0734	3.7846
C2	1.3320		1.4922	2.5002	3.0479	2.1114	2.1068	1.0865	2.1226	2.1265	3.4311	2.7153	4.0247	2.7158	3.4533
C3	2.5073	1.4922		1.5294	2.5299	3.4913	2.7665	2.1959	1.0931	1.0924	2.1512	2.1508	3.4830	2.7755	2.7904
C4	3.5380	2.5002	1.5294		1.5204	4.4185	3.8295	2.8490	2.1517	2.1574	1.0914	1.0923	2.1706	2.1622	2.1607
C5	3.6378	3.0479	2.5299	1.5204		4.4235	3.7541	3.5191	3.4632	2.7478	2.1516	2.1534	1.0890	1.0886	1.0903
H6	1.0806	2.1114	3.4913	4.4185	4.4235		1.8442	2.4281	4.1231	3.7080	5.4070	4.6137	5.3700	3.6692	4.6570
H7	1.0822	2.1068	2.7665	3.8295	3.7541	1.8442		3.0614	3.5356	2.4362	4.6138	4.4445	4.8155	3.3234	3.5815
H8	2.0876	1.0865	2.1959	2.8490	3.5191	2.4281	3.0614		2.5254	3.0775	3.8063	2.6232	4.3284	3.1050	4.1691
H9	3.2185	2.1226	1.0931	2.1517	3.4632	4.1231	3.5356	2.5254		1.7585	2.4215	2.4980	4.2994	3.7930	3.7516
H10	2.6304	2.1265	1.0924	2.1574	2.7478	3.7080	2.4362	3.0775	1.7585		2.5124	3.0540	3.7572	3.0766	2.5608
H11	4.4611	3.4311	2.1512	1.0914	2.1516	5.4070	4.6138	3.8063	2.4215	2.5124		1.7499	2.5021	3.0608	2.5002
H12	3.9055	2.7153	2.1508	1.0923	2.1534	4.6137	4.4445	2.6232	2.4980	3.0540	1.7499		2.4944	2.5183	3.0618
H13	4.6622	4.0247	3.4830	2.1706	1.0890	5.3700	4.8155	4.3284	4.2994	3.7572	2.5021	2.4944		1.7647	1.7616
H14	3.0734	2.7158	2.7755	2.1622	1.0886	3.6692	3.3234	3.1050	3.7930	3.0766	3.0608	2.5183	1.7647		1.7577
H15	3.7846	3.4533	2.7904	2.1607	1.0903	4.6570	3.5815	4.1691	3.7516	2.5608	2.5002	3.0618	1.7616	1.7577

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	125.098	C1	C2	H8	119.008
C2	C1	H6	121.778	C2	C1	H7	121.202
C2	C3	C4	111.664	C2	C3	H9	109.410
C2	C3	H10	109.756	C3	C2	H8	115.879
C3	C4	C5	112.097	C3	C4	H11	109.186
C3	C4	H12	109.103	C4	C3	H9	109.130
C4	C3	H10	109.618	C4	C5	H13	111.509
C4	C5	H14	110.859	C4	C5	H15	110.641
C5	C4	H11	109.848	C5	C4	H12	109.934
H6	C1	H7	117.019	H9	C3	H10	107.153
H11	C4	H12	106.511	H13	C5	H14	108.266
H13	C5	H15	107.864	H14	C5	H15	107.556

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2=FULL/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: MP2=FULL/6-31G(2df,p)

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

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