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	-195.787116
Energy at 298.15K	-195.797374
HF Energy	-195.139739
Nuclear repulsion energy	170.016411

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	3301	3113	15.88
2	A	3211	3028	3.79
3	A	3194	3012	28.98
4	A	3192	3010	27.31
5	A	3190	3008	34.38
6	A	3152	2972	21.62
7	A	3128	2950	4.81
8	A	3101	2925	34.18
9	A	3099	2922	20.60
10	A	3077	2902	15.64
11	A	1732	1634	4.78
12	A	1572	1482	5.38
13	A	1564	1475	6.85
14	A	1557	1469	0.73
15	A	1546	1458	2.37
16	A	1499	1413	1.18
17	A	1471	1387	2.51
18	A	1429	1348	0.60
19	A	1368	1290	0.49
20	A	1353	1276	0.15
21	A	1331	1255	2.18
22	A	1308	1233	0.16
23	A	1236	1166	0.42
24	A	1153	1087	1.31
25	A	1101	1038	1.09
26	A	1065	1004	4.38
27	A	1036	977	15.38
28	A	985	929	1.01
29	A	928	875	39.26
30	A	920	867	2.68
31	A	903	851	0.66
32	A	766	723	2.58
33	A	652	615	8.48
34	A	445	420	1.10
35	A	391	369	0.14
36	A	260	245	0.01
37	A	240	226	0.10
38	A	107	101	0.01
39	A	97	91	0.06

Unscaled Zero Point Vibrational Energy (zpe) 30830.4 cm^-1
Scaled (by 0.943) Zero Point Vibrational Energy (zpe) 29073.1 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
0.59731	0.07114	0.07025

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	2.470	-0.228	-0.305
C2	1.407	0.352	0.269
C3	0.068	-0.300	0.451
C4	-1.046	0.443	-0.291
C5	-2.415	-0.201	-0.082
H6	3.415	0.294	-0.420
H7	2.432	-1.249	-0.678
H8	1.488	1.380	0.627
H9	0.115	-1.338	0.098
H10	-0.181	-0.337	1.520
H11	-1.073	1.486	0.048
H12	-0.805	0.468	-1.360
H13	-3.195	0.344	-0.622
H14	-2.417	-1.236	-0.438
H15	-2.683	-0.211	0.979

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.3399	2.5189	3.5800	4.8899	1.0860	1.0876	2.1022	2.6343	3.2205	3.9521	3.5106	5.7030	4.9918	5.3105
C2	1.3399		1.5005	2.5184	3.8776	2.1236	2.1239	1.0916	2.1344	2.1364	2.7365	2.7498	4.6881	4.2009	4.1893
C3	2.5189	1.5005		1.5313	2.5414	3.5091	2.7863	2.2068	1.0975	1.0991	2.1576	2.1522	3.4952	2.8006	2.8027
C4	3.5800	2.5184	1.5313		1.5265	4.4659	3.8876	2.8539	2.1621	2.1540	1.0971	1.0963	2.1766	2.1723	2.1723
C5	4.8899	3.8776	2.5414	1.5265		5.8606	4.9946	4.2700	2.7800	2.7525	2.1589	2.1615	1.0943	1.0947	1.0947
H6	1.0860	2.1236	3.5091	4.4659	5.8606		1.8478	2.4474	3.7178	4.1349	4.6677	4.3270	6.6138	6.0297	6.2768
H7	1.0876	2.1239	2.7863	3.8876	4.9946	1.8478		3.0834	2.4451	3.5348	4.5052	3.7272	5.8488	4.8553	5.4761
H8	2.1022	1.0916	2.2068	2.8539	4.2700	2.4474	3.0834		3.0909	2.5560	2.6282	3.1684	4.9568	4.8196	4.4778
H9	2.6343	2.1344	1.0975	2.1621	2.7800	3.7178	2.4451	3.0909		1.7643	3.0648	2.4975	3.7828	2.5909	3.1428
H10	3.2205	2.1364	1.0991	2.1540	2.7525	4.1349	3.5348	2.5560	1.7643		2.5076	3.0555	3.7605	3.1057	2.5628
H11	3.9521	2.7365	2.1576	1.0971	2.1589	4.6677	4.5052	2.6282	3.0648	2.5076		1.7583	2.5015	3.0741	2.5171
H12	3.5106	2.7498	2.1522	1.0963	2.1615	4.3270	3.7272	3.1684	2.4975	3.0555	1.7583		2.5049	2.5203	3.0758
H13	5.7030	4.6881	3.4952	2.1766	1.0943	6.6138	5.8488	4.9568	3.7828	3.7605	2.5015	2.5049		1.7701	1.7706
H14	4.9918	4.2009	2.8006	2.1723	1.0947	6.0297	4.8553	4.8196	2.5909	3.1057	3.0741	2.5203	1.7701		1.7694
H15	5.3105	4.1893	2.8027	2.1723	1.0947	6.2768	5.4761	4.4778	3.1428	2.5628	2.5171	3.0758	1.7706	1.7694

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	124.857	C1	C2	H8	119.314
C2	C1	H6	121.832	C2	C1	H7	121.724
C2	C3	C4	112.336	C2	C3	H9	109.504
C2	C3	H10	109.571	C3	C2	H8	115.822
C3	C4	C5	112.427	C3	C4	H11	109.231
C3	C4	H12	108.857	C4	C3	H9	109.562
C4	C3	H10	108.839	C4	C5	H13	111.235
C4	C5	H14	110.863	C4	C5	H15	110.867
C5	C4	H11	109.659	C5	C4	H12	109.917
H6	C1	H7	116.444	H9	C3	H10	106.875
H11	C4	H12	106.575	H13	C5	H14	107.930
H13	C5	H15	107.968	H14	C5	H15	107.840

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at MP2/6-31G*

	hartrees
Energy at 0K	-195.787372
Energy at 298.15K	-195.797717
HF Energy	-195.139023
Nuclear repulsion energy	173.711564

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	3301	3113	14.99
2	A	3211	3028	3.64
3	A	3203	3021	26.43
4	A	3190	3008	38.02
5	A	3188	3006	14.43
6	A	3146	2966	26.21
7	A	3133	2954	20.80
8	A	3104	2927	18.62
9	A	3095	2919	26.73
10	A	3081	2906	21.85
11	A	1731	1633	3.64
12	A	1571	1481	4.17
13	A	1564	1475	8.92
14	A	1555	1467	0.73
15	A	1544	1456	4.94
16	A	1499	1414	1.27
17	A	1473	1389	6.10
18	A	1419	1338	2.51
19	A	1396	1316	0.80
20	A	1353	1276	1.13
21	A	1329	1253	0.20
22	A	1295	1222	1.46
23	A	1232	1161	0.42
24	A	1137	1072	2.56
25	A	1112	1048	3.63
26	A	1048	988	5.50
27	A	1036	977	12.54
28	A	965	910	1.59
29	A	928	875	38.98
30	A	914	861	0.45
31	A	895	844	0.96
32	A	799	753	3.58
33	A	654	617	7.70
34	A	440	415	0.34
35	A	405	382	1.89
36	A	307	289	0.21
37	A	239	225	0.10
38	A	124	117	0.03
39	A	92	87	0.05

Unscaled Zero Point Vibrational Energy (zpe) 30852.2 cm^-1
Scaled (by 0.943) Zero Point Vibrational Energy (zpe) 29093.6 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 MP2/6-31G*

A	B	C
0.29802	0.10265	0.08665

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	-2.076	0.562	0.127
C2	-1.160	-0.256	-0.407
C3	-0.054	-0.921	0.354
C4	1.333	-0.510	-0.151
C5	1.605	0.979	0.024
H6	-2.858	1.015	-0.474
H7	-2.076	0.801	1.187
H8	-1.195	-0.466	-1.478
H9	-0.155	-2.011	0.270
H10	-0.143	-0.672	1.419
H11	2.092	-1.092	0.385
H12	1.423	-0.780	-1.210
H13	2.598	1.244	-0.350
H14	0.865	1.578	-0.513
H15	1.556	1.260	1.081

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.3389	2.5177	3.5844	3.7059	1.0852	1.0868	2.0992	3.2143	2.6326	4.4917	3.9782	4.7475	3.1773	3.8198
C2	1.3389		1.4986	2.5195	3.0592	2.1221	2.1206	1.0915	2.1331	2.1318	3.4503	2.7549	4.0472	2.7351	3.4486
C3	2.5177	1.4986		1.5321	2.5436	3.5067	2.7833	2.2058	1.0984	1.0976	2.1530	2.1556	3.4950	2.8007	2.8063
C4	3.5844	2.5195	1.5321		1.5238	4.4717	3.8896	2.8559	2.1555	2.1612	1.0963	1.0972	2.1718	2.1707	2.1677
C5	3.7059	3.0592	2.5436	1.5238		4.4905	3.8641	3.4908	3.4787	2.7801	2.1584	2.1567	1.0938	1.0933	1.0947
H6	1.0852	2.1221	3.5067	4.4717	4.4905		1.8480	2.4429	4.1256	3.7152	5.4481	4.6995	5.4620	3.7657	4.6863
H7	1.0868	2.1206	2.7833	3.8896	3.8641	1.8480		3.0792	3.5268	2.4413	4.6475	4.5258	4.9399	3.4852	3.6624
H8	2.0992	1.0915	2.2058	2.8559	3.4908	2.4429	3.0792		2.5545	3.0893	3.8299	2.6499	4.3113	3.0589	4.1350
H9	3.2143	2.1331	1.0984	2.1555	3.4787	4.1256	3.5268	2.5545		1.7646	2.4305	2.4895	4.3085	3.8135	3.7796
H10	2.6326	2.1318	1.0976	2.1612	2.7801	3.7152	2.4413	3.0893	1.7646		2.4986	3.0624	3.7837	3.1335	2.5950
H11	4.4917	3.4503	2.1530	1.0963	2.1584	5.4481	4.6475	3.8299	2.4305	2.4986		1.7582	2.5011	3.0733	2.5108
H12	3.9782	2.7549	2.1556	1.0972	2.1567	4.6995	4.5258	2.6499	2.4895	3.0624	1.7582		2.4940	2.5213	3.0707
H13	4.7475	4.0472	3.4950	2.1718	1.0938	5.4620	4.9399	4.3113	4.3085	3.7837	2.5011	2.4940		1.7722	1.7701
H14	3.1773	2.7351	2.8007	2.1707	1.0933	3.7657	3.4852	3.0589	3.8135	3.1335	3.0733	2.5213	1.7722		1.7670
H15	3.8198	3.4486	2.8063	2.1677	1.0947	4.6863	3.6624	4.1350	3.7796	2.5950	2.5108	3.0707	1.7701	1.7670

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	124.984	C1	C2	H8	119.127
C2	C1	H6	121.839	C2	C1	H7	121.557
C2	C3	C4	112.467	C2	C3	H9	109.481
C2	C3	H10	109.429	C3	C2	H8	115.888
C3	C4	C5	112.686	C3	C4	H11	108.861
C3	C4	H12	109.017	C4	C3	H9	108.941
C4	C3	H10	109.431	C4	C5	H13	111.075
C4	C5	H14	111.017	C4	C5	H15	110.687
C5	C4	H11	109.857	C5	C4	H12	109.674
H6	C1	H7	116.604	H9	C3	H10	106.938
H11	C4	H12	106.553	H13	C5	H14	108.250
H13	C5	H15	107.958	H14	C5	H15	107.722

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)