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 MP2/6-311G**

	hartrees
Energy at 0K	-195.934251
Energy at 298.15K	-195.944455
HF Energy	-195.190164
Nuclear repulsion energy	169.942306

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 MP2/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3275	3112	15.44
2	A	3180	3021	4.74
3	A	3168	3010	24.96
4	A	3162	3004	31.14
5	A	3158	3001	43.89
6	A	3127	2971	18.40
7	A	3104	2950	3.08
8	A	3073	2920	40.69
9	A	3069	2916	22.98
10	A	3054	2902	15.16
11	A	1697	1613	6.48
12	A	1526	1450	5.95
13	A	1520	1444	7.11
14	A	1510	1435	1.03
15	A	1497	1423	2.89
16	A	1462	1389	1.59
17	A	1427	1356	2.72
18	A	1396	1326	0.52
19	A	1341	1274	0.55
20	A	1322	1257	0.28
21	A	1298	1233	1.91
22	A	1279	1216	0.22
23	A	1208	1148	0.32
24	A	1131	1075	1.03
25	A	1086	1032	1.10
26	A	1041	989	4.37
27	A	1021	970	17.07
28	A	969	920	0.78
29	A	909	863	38.39
30	A	904	859	2.09
31	A	883	839	0.77
32	A	755	717	1.76
33	A	643	611	9.77
34	A	437	415	1.09
35	A	384	365	0.23
36	A	252	239	0.02
37	A	232	221	0.10
38	A	101	96	0.01
39	A	96	91	0.05

Unscaled Zero Point Vibrational Energy (zpe) 30347.8 cm^-1
Scaled (by 0.9502) Zero Point Vibrational Energy (zpe) 28836.5 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 MP2/6-311G**

A	B	C
0.59307	0.07115	0.07033

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

Geometric Data calculated at MP2/6-311G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.457	-0.242	-0.313
C2	1.412	0.359	0.272
C3	0.069	-0.280	0.475
C4	-1.040	0.430	-0.312
C5	-2.413	-0.200	-0.080
H6	3.402	0.272	-0.454
H7	2.388	-1.269	-0.662
H8	1.515	1.391	0.610
H9	0.115	-1.334	0.171
H10	-0.190	-0.263	1.543
H11	-1.063	1.488	-0.023
H12	-0.788	0.400	-1.378
H13	-3.190	0.313	-0.655
H14	-2.410	-1.253	-0.380
H15	-2.687	-0.152	0.979

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.3401	2.5145	3.5609	4.8759	1.0850	1.0868	2.0994	2.6288	3.2329	3.9332	3.4748	5.6844	4.9716	5.3048
C2	1.3401		1.5010	2.5216	3.8821	2.1199	2.1158	1.0906	2.1351	2.1378	2.7366	2.7503	4.6948	4.1995	4.1913
C3	2.5145	1.5010		1.5346	2.5454	3.5034	2.7653	2.2137	1.0972	1.0988	2.1585	2.1523	3.5005	2.7976	2.8054
C4	3.5609	2.5216	1.5346		1.5286	4.4469	3.8420	2.8808	2.1630	2.1546	1.0970	1.0962	2.1804	2.1715	2.1722
C5	4.8759	3.8821	2.5454	1.5286		5.8463	4.9531	4.2938	2.7822	2.7532	2.1624	2.1649	1.0939	1.0947	1.0948
H6	1.0850	2.1199	3.5034	4.4469	5.8463		1.8565	2.4384	3.7112	4.1445	4.6478	4.2922	6.5951	6.0095	6.2699
H7	1.0868	2.1158	2.7653	3.8420	4.9531	1.8565		3.0754	2.4218	3.5384	4.4633	3.6583	5.7979	4.8067	5.4496
H8	2.0994	1.0906	2.2137	2.8808	4.2938	2.4384	3.0754		3.0945	2.5524	2.6563	3.1993	4.9897	4.8350	4.4918
H9	2.6288	2.1351	1.0972	2.1630	2.7822	3.7112	2.4218	3.0945		1.7661	3.0642	2.4943	3.7838	2.5861	3.1465
H10	3.2329	2.1378	1.0988	2.1546	2.7532	4.1445	3.5384	2.5524	1.7661		2.5065	3.0543	3.7631	3.0990	2.5626
H11	3.9332	2.7366	2.1585	1.0970	2.1624	4.6478	4.4633	2.6563	3.0642	2.5065		1.7595	2.5108	3.0751	2.5166
H12	3.4748	2.7503	2.1523	1.0962	2.1649	4.2922	3.6583	3.1993	2.4943	3.0543	1.7595		2.5103	2.5224	3.0770
H13	5.6844	4.6948	3.5005	2.1804	1.0939	6.5951	5.7979	4.9897	3.7838	3.7631	2.5108	2.5103		1.7706	1.7713
H14	4.9716	4.1995	2.7976	2.1715	1.0947	6.0095	4.8067	4.8350	2.5861	3.0990	3.0751	2.5224	1.7706		1.7699
H15	5.3048	4.1913	2.8054	2.1722	1.0948	6.2699	5.4496	4.4918	3.1465	2.5626	2.5166	3.0770	1.7713	1.7699

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	124.417	C1	C2	H8	119.120
C2	C1	H6	121.532	C2	C1	H7	120.993
C2	C3	C4	112.331	C2	C3	H9	109.540
C2	C3	H10	109.658	C3	C2	H8	116.447
C3	C4	C5	112.397	C3	C4	H11	109.084
C3	C4	H12	108.652	C4	C3	H9	109.417
C4	C3	H10	108.680	C4	C5	H13	111.418
C4	C5	H14	110.653	C4	C5	H15	110.703
C5	C4	H11	109.799	C5	C4	H12	110.041
H6	C1	H7	117.475	H9	C3	H10	107.072
H11	C4	H12	106.696	H13	C5	H14	108.002
H13	C5	H15	108.058	H14	C5	H15	107.874

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at MP2/6-311G**

	hartrees
Energy at 0K	-195.934677
Energy at 298.15K	-195.944976
HF Energy	-195.189197
Nuclear repulsion energy	173.717721

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 MP2/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3274	3111	14.54
2	A	3178	3020	3.82
3	A	3170	3012	30.70
4	A	3164	3007	25.78
5	A	3157	3000	31.58
6	A	3122	2966	24.20
7	A	3112	2957	20.25
8	A	3072	2919	20.17
9	A	3070	2917	30.89
10	A	3059	2906	23.99
11	A	1697	1612	4.97
12	A	1525	1449	4.59
13	A	1519	1443	8.76
14	A	1508	1433	0.51
15	A	1496	1422	6.42
16	A	1462	1389	1.64
17	A	1431	1360	5.71
18	A	1386	1317	1.70
19	A	1366	1298	0.61
20	A	1321	1255	1.12
21	A	1299	1234	0.29
22	A	1271	1207	1.40
23	A	1204	1144	0.26
24	A	1115	1060	1.47
25	A	1093	1039	4.13
26	A	1026	975	9.32
27	A	1019	968	9.94
28	A	949	902	0.95
29	A	910	864	38.48
30	A	893	849	0.17
31	A	881	837	1.44
32	A	786	746	2.76
33	A	643	611	8.83
34	A	434	413	0.30
35	A	397	377	1.67
36	A	300	285	0.26
37	A	236	224	0.04
38	A	116	111	0.05
39	A	91	87	0.04

Unscaled Zero Point Vibrational Energy (zpe) 30374.4 cm^-1
Scaled (by 0.9502) Zero Point Vibrational Energy (zpe) 28861.7 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 MP2/6-311G**

A	B	C
0.29598	0.10324	0.08693

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

Geometric Data calculated at MP2/6-311G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.065	0.576	0.124
C2	-1.170	-0.270	-0.403
C3	-0.056	-0.923	0.364
C4	1.331	-0.513	-0.156
C5	1.606	0.981	0.019
H6	-2.846	1.025	-0.481
H7	-2.037	0.836	1.179
H8	-1.226	-0.507	-1.467
H9	-0.156	-2.013	0.292
H10	-0.140	-0.658	1.426
H11	2.095	-1.093	0.375
H12	1.410	-0.783	-1.216
H13	2.608	1.241	-0.334
H14	0.880	1.581	-0.536
H15	1.534	1.262	1.075

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.3402	2.5183	3.5777	3.6949	1.0852	1.0867	2.0993	3.2216	2.6323	4.4892	3.9652	4.7426	3.1811	3.7849
C2	1.3402		1.5015	2.5247	3.0736	2.1201	2.1159	1.0911	2.1326	2.1348	3.4551	2.7533	4.0697	2.7655	3.4407
C3	2.5183	1.5015		1.5373	2.5502	3.5063	2.7712	2.2122	1.0978	1.0975	2.1573	2.1604	3.5026	2.8206	2.7934
C4	3.5777	2.5247	1.5373		1.5282	4.4634	3.8659	2.8733	2.1603	2.1652	1.0962	1.0972	2.1769	2.1754	2.1690
C5	3.6949	3.0736	2.5502	1.5282		4.4806	3.8261	3.5266	3.4850	2.7776	2.1597	2.1622	1.0939	1.0932	1.0953
H6	1.0852	2.1201	3.5063	4.4634	4.4806		1.8566	2.4377	4.1309	3.7147	5.4435	4.6827	5.4609	3.7682	4.6543
H7	1.0867	2.1159	2.7712	3.8659	3.8261	1.8566		3.0754	3.5270	2.4277	4.6297	4.4990	4.9022	3.4649	3.5976
H8	2.0993	1.0911	2.2122	2.8733	3.5266	2.4377	3.0754		2.5508	3.0938	3.8421	2.6622	4.3633	3.1083	4.1473
H9	3.2216	2.1326	1.0978	2.1603	3.4850	4.1309	3.5270	2.5508		1.7671	2.4336	2.4985	4.3162	3.8317	3.7678
H10	2.6323	2.1348	1.0975	2.1652	2.7776	3.7147	2.4277	3.0938	1.7671		2.5069	3.0661	3.7759	3.1473	2.5711
H11	4.4892	3.4551	2.1573	1.0962	2.1597	5.4435	4.6297	3.8421	2.4336	2.5069		1.7602	2.4930	3.0750	2.5194
H12	3.9652	2.7533	2.1604	1.0972	2.1622	4.6827	4.4990	2.6622	2.4985	3.0661	1.7602		2.5128	2.5172	3.0737
H13	4.7426	4.0697	3.5026	2.1769	1.0939	5.4609	4.9022	4.3633	4.3162	3.7759	2.4930	2.5128		1.7728	1.7717
H14	3.1811	2.7655	2.8206	2.1754	1.0932	3.7682	3.4649	3.1083	3.8317	3.1473	3.0750	2.5172	1.7728		1.7671
H15	3.7849	3.4407	2.7934	2.1690	1.0953	4.6543	3.5976	4.1473	3.7678	2.5711	2.5194	3.0737	1.7717	1.7671

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	124.700	C1	C2	H8	119.049
C2	C1	H6	121.526	C2	C1	H7	120.991
C2	C3	C4	112.365	C2	C3	H9	109.273
C2	C3	H10	109.469	C3	C2	H8	116.245
C3	C4	C5	112.591	C3	C4	H11	108.851
C3	C4	H12	109.036	C4	C3	H9	108.989
C4	C3	H10	109.398	C4	C5	H13	111.156
C4	C5	H14	111.077	C4	C5	H15	110.442
C5	C4	H11	109.657	C5	C4	H12	109.797
H6	C1	H7	117.482	H9	C3	H10	107.211
H11	C4	H12	106.731	H13	C5	H14	108.295
H13	C5	H15	108.056	H14	C5	H15	107.687

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/6-311G**

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: MP2/6-311G**

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

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