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/cc-pVTZ

	hartrees
Energy at 0K	-196.070055
Energy at 298.15K	-196.080271
HF Energy	-195.211718
Nuclear repulsion energy	170.628880

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3276	3110	11.55
2	A	3182	3021	4.08
3	A	3171	3011	18.61
4	A	3162	3002	26.54
5	A	3157	2997	38.09
6	A	3125	2967	16.09
7	A	3103	2946	2.53
8	A	3073	2918	41.18
9	A	3070	2915	16.54
10	A	3054	2900	12.58
11	A	1699	1614	8.70
12	A	1521	1444	6.15
13	A	1516	1439	6.93
14	A	1505	1429	1.20
15	A	1490	1415	3.38
16	A	1462	1388	1.49
17	A	1414	1343	2.48
18	A	1380	1310	0.76
19	A	1336	1268	0.63
20	A	1323	1256	0.13
21	A	1293	1228	1.59
22	A	1272	1208	0.18
23	A	1204	1143	0.24
24	A	1127	1070	1.05
25	A	1081	1026	1.37
26	A	1041	989	8.90
27	A	1029	977	10.10
28	A	968	919	0.67
29	A	940	893	36.61
30	A	900	855	4.83
31	A	877	833	0.67
32	A	753	715	2.09
33	A	651	618	9.67
34	A	434	412	1.20
35	A	384	365	0.20
36	A	252	240	0.02
37	A	231	219	0.10
38	A	103	98	0.03
39	A	96	91	0.05

Unscaled Zero Point Vibrational Energy (zpe) 30326.5 cm^-1
Scaled (by 0.9495) Zero Point Vibrational Energy (zpe) 28795.0 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/cc-pVTZ

A	B	C
0.60038	0.07168	0.07081

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

Geometric Data calculated at MP2/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.460	-0.224	-0.305
C2	1.402	0.347	0.273
C3	0.067	-0.306	0.444
C4	-1.041	0.445	-0.290
C5	-2.406	-0.198	-0.081
H6	3.399	0.302	-0.413
H7	2.417	-1.236	-0.687
H8	1.485	1.366	0.638
H9	0.115	-1.336	0.084
H10	-0.183	-0.349	1.508
H11	-1.064	1.480	0.058
H12	-0.802	0.478	-1.354
H13	-3.185	0.347	-0.611
H14	-2.409	-1.225	-0.443
H15	-2.668	-0.216	0.976

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.3340	2.5091	3.5652	4.8713	1.0808	1.0826	2.0901	2.6251	3.2078	3.9316	3.4981	5.6827	4.9737	5.2865
C2	1.3340		1.4957	2.5091	3.8626	2.1114	2.1107	1.0860	2.1271	2.1264	2.7226	2.7423	4.6716	4.1846	4.1690
C3	2.5091	1.4957		1.5269	2.5303	3.4931	2.7686	2.2007	1.0922	1.0937	2.1492	2.1453	3.4810	2.7867	2.7883
C4	3.5652	2.5091	1.5269		1.5226	4.4440	3.8659	2.8443	2.1560	2.1444	1.0919	1.0912	2.1701	2.1650	2.1651
C5	4.8713	3.8626	2.5303	1.5226		5.8352	4.9702	4.2543	2.7702	2.7365	2.1529	2.1558	1.0888	1.0897	1.0898
H6	1.0808	2.1114	3.4931	4.4440	5.8352		1.8451	2.4285	3.7033	4.1157	4.6395	4.3085	6.5869	6.0056	6.2455
H7	1.0826	2.1107	2.7686	3.8659	4.9702	1.8451		3.0649	2.4300	3.5161	4.4777	3.7076	5.8220	4.8325	5.4467
H8	2.0901	1.0860	2.2007	2.8443	4.2543	2.4285	3.0649		3.0798	2.5453	2.6167	3.1601	4.9406	4.8011	4.4574
H9	2.6251	2.1271	1.0922	2.1560	2.7702	3.7033	2.4300	3.0798		1.7582	3.0530	2.4895	3.7688	2.5806	3.1297
H10	3.2078	2.1264	1.0937	2.1444	2.7365	4.1157	3.5161	2.5453	1.7582		2.4948	3.0424	3.7401	3.0873	2.5451
H11	3.9316	2.7226	2.1492	1.0919	2.1529	4.6395	4.4777	2.6167	3.0530	2.4948		1.7509	2.4963	3.0632	2.5092
H12	3.4981	2.7423	2.1453	1.0912	2.1558	4.3085	3.7076	3.1601	2.4895	3.0424	1.7509		2.4995	2.5131	3.0651
H13	5.6827	4.6716	3.4810	2.1701	1.0888	6.5869	5.8220	4.9406	3.7688	3.7401	2.4963	2.4995		1.7617	1.7621
H14	4.9737	4.1846	2.7867	2.1650	1.0897	6.0056	4.8325	4.8011	2.5806	3.0873	3.0632	2.5131	1.7617		1.7607
H15	5.2865	4.1690	2.7883	2.1651	1.0898	6.2455	5.4467	4.4574	3.1297	2.5451	2.5092	3.0651	1.7621	1.7607

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	124.831	C1	C2	H8	119.113
C2	C1	H6	121.580	C2	C1	H7	121.373
C2	C3	C4	112.219	C2	C3	H9	109.570
C2	C3	H10	109.428	C3	C2	H8	116.047
C3	C4	C5	112.140	C3	C4	H11	109.180
C3	C4	H12	108.914	C4	C3	H9	109.698
C4	C3	H10	108.699	C4	C5	H13	111.315
C4	C5	H14	110.855	C4	C5	H15	110.861
C5	C4	H11	109.763	C5	C4	H12	110.037
H6	C1	H7	117.047	H9	C3	H10	107.088
H11	C4	H12	106.648	H13	C5	H14	107.932
H13	C5	H15	107.966	H14	C5	H15	107.767

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at MP2/cc-pVTZ

	hartrees
Energy at 0K	-196.070268
Energy at 298.15K	-196.080560
HF Energy	-195.210478
Nuclear repulsion energy	174.330337

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3275	3109	10.90
2	A	3180	3020	3.05
3	A	3167	3007	24.88
4	A	3166	3007	20.20
5	A	3156	2997	29.25
6	A	3121	2963	20.39
7	A	3112	2955	19.15
8	A	3072	2917	30.20
9	A	3070	2915	15.62
10	A	3061	2906	20.77
11	A	1698	1613	6.79
12	A	1520	1443	3.62
13	A	1514	1437	9.15
14	A	1501	1425	0.47
15	A	1489	1414	7.58
16	A	1461	1387	1.68
17	A	1416	1344	5.30
18	A	1375	1305	1.95
19	A	1357	1289	0.43
20	A	1323	1256	0.88
21	A	1292	1226	0.33
22	A	1265	1201	1.31
23	A	1199	1139	0.21
24	A	1108	1052	1.27
25	A	1089	1034	4.61
26	A	1034	982	14.85
27	A	1018	967	1.66
28	A	947	899	1.41
29	A	940	892	37.43
30	A	890	845	0.24
31	A	879	835	2.21
32	A	779	740	3.40
33	A	651	618	9.09
34	A	432	410	0.32
35	A	391	371	1.52
36	A	300	285	0.22
37	A	229	217	0.04
38	A	117	111	0.04
39	A	91	86	0.04

Unscaled Zero Point Vibrational Energy (zpe) 30340.8 cm^-1
Scaled (by 0.9495) Zero Point Vibrational Energy (zpe) 28808.6 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/cc-pVTZ

A	B	C
0.29950	0.10348	0.08733

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

Geometric Data calculated at MP2/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.062	0.577	0.118
C2	-1.170	-0.272	-0.396
C3	-0.057	-0.911	0.372
C4	1.323	-0.513	-0.163
C5	1.612	0.971	0.019
H6	-2.841	1.014	-0.491
H7	-2.031	0.850	1.165
H8	-1.230	-0.519	-1.452
H9	-0.159	-1.998	0.317
H10	-0.135	-0.633	1.425
H11	2.085	-1.102	0.349
H12	1.384	-0.776	-1.221
H13	2.598	1.232	-0.361
H14	0.875	1.580	-0.503
H15	1.576	1.242	1.074

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.3349	2.5103	3.5669	3.6961	1.0804	1.0821	2.0877	3.2083	2.6241	4.4799	3.9369	4.7302	3.1647	3.8198
C2	1.3349		1.4954	2.5145	3.0745	2.1106	2.1064	1.0861	2.1231	2.1252	3.4400	2.7304	4.0570	2.7606	3.4627
C3	2.5103	1.4954		1.5321	2.5400	3.4928	2.7622	2.2036	1.0926	1.0925	2.1501	2.1521	3.4899	2.7996	2.7919
C4	3.5669	2.5145	1.5321		1.5225	4.4463	3.8560	2.8595	2.1516	2.1595	1.0910	1.0923	2.1704	2.1668	2.1618
C5	3.6961	3.0745	2.5400	1.5225		4.4817	3.8211	3.5296	3.4693	2.7576	2.1520	2.1545	1.0888	1.0887	1.0904
H6	1.0804	2.1106	3.4928	4.4463	4.4817		1.8500	2.4222	4.1125	3.7015	5.4260	4.6457	5.4448	3.7585	4.6912
H7	1.0821	2.1064	2.7622	3.8560	3.8211	1.8500		3.0598	3.5121	2.4211	4.6281	4.4722	4.8895	3.4291	3.6297
H8	2.0877	1.0861	2.2036	2.8595	3.5296	2.4222	3.0598		2.5419	3.0804	3.8169	2.6365	4.3487	3.1205	4.1659
H9	3.2083	2.1231	1.0926	2.1516	3.4693	4.1125	3.5121	2.5419		1.7585	2.4157	2.4973	4.3001	3.8129	3.7520
H10	2.6241	2.1252	1.0925	2.1595	2.7576	3.7015	2.4211	3.0804	1.7585		2.5117	3.0551	3.7607	3.1038	2.5627
H11	4.4799	3.4400	2.1501	1.0910	2.1520	5.4260	4.6281	3.8169	2.4157	2.5117		1.7500	2.4933	3.0631	2.5061
H12	3.9369	2.7304	2.1521	1.0923	2.1545	4.6457	4.4722	2.6365	2.4973	3.0551	1.7500		2.4995	2.5154	3.0625
H13	4.7302	4.0570	3.4899	2.1704	1.0888	5.4448	4.8895	4.3487	4.3001	3.7607	2.4933	2.4995		1.7637	1.7622
H14	3.1647	2.7606	2.7996	2.1668	1.0887	3.7585	3.4291	3.1205	3.8129	3.1038	3.0631	2.5154	1.7637		1.7582
H15	3.8198	3.4627	2.7919	2.1618	1.0904	4.6912	3.6297	4.1659	3.7520	2.5627	2.5061	3.0625	1.7622	1.7582

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	124.883	C1	C2	H8	118.799
C2	C1	H6	121.462	C2	C1	H7	120.910
C2	C3	C4	112.306	C2	C3	H9	109.248
C2	C3	H10	109.425	C3	C2	H8	116.311
C3	C4	C5	112.509	C3	C4	H11	108.943
C3	C4	H12	109.021	C4	C3	H9	108.964
C4	C3	H10	109.587	C4	C5	H13	111.358
C4	C5	H14	111.067	C4	C5	H15	110.570
C5	C4	H11	109.756	C5	C4	H12	109.875
H6	C1	H7	117.628	H9	C3	H10	107.175
H11	C4	H12	106.554	H13	C5	H14	108.191
H13	C5	H15	107.928	H14	C5	H15	107.582

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/cc-pVTZ

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/cc-pVTZ

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

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