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 QCISD/3-21G

	hartrees
Energy at 0K	-194.577271
Energy at 298.15K	-194.587488
HF Energy	-194.059311
Nuclear repulsion energy	168.184901

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 QCISD/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3191	3092	21.73
2	A	3117	3021	4.40
3	A	3104	3009	26.88
4	A	3088	2993	51.59
5	A	3086	2991	33.55
6	A	3063	2969	5.33
7	A	3042	2948	3.92
8	A	3025	2932	25.64
9	A	3020	2927	24.14
10	A	3007	2915	11.99
11	A	1689	1637	4.08
12	A	1581	1533	4.96
13	A	1578	1529	6.27
14	A	1569	1520	1.48
15	A	1555	1507	2.04
16	A	1514	1467	1.08
17	A	1473	1428	3.17
18	A	1410	1367	0.78
19	A	1375	1333	0.33
20	A	1358	1317	0.15
21	A	1348	1307	0.60
22	A	1315	1274	0.09
23	A	1227	1189	0.70
24	A	1138	1103	1.70
25	A	1073	1040	4.99
26	A	1026	994	11.20
27	A	1018	986	3.79
28	A	948	919	38.05
29	A	934	906	0.76
30	A	911	883	2.09
31	A	889	862	4.79
32	A	761	737	2.89
33	A	638	619	9.02
34	A	448	434	0.83
35	A	385	373	0.19
36	A	250	242	0.04
37	A	239	231	0.15
38	A	104	101	0.00
39	A	86	83	0.05

Unscaled Zero Point Vibrational Energy (zpe) 30292.3 cm^-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 29359.3 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 QCISD/3-21G

A	B	C
0.57797	0.06956	0.06882

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

Geometric Data calculated at QCISD/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.479	-0.234	-0.325
C2	1.434	0.355	0.283
C3	0.070	-0.298	0.485
C4	-1.048	0.446	-0.310
C5	-2.445	-0.200	-0.087
H6	3.431	0.276	-0.465
H7	2.419	-1.256	-0.703
H8	1.525	1.382	0.649
H9	0.112	-1.349	0.154
H10	-0.193	-0.295	1.556
H11	-1.072	1.501	0.004
H12	-0.791	0.425	-1.380
H13	-3.220	0.333	-0.657
H14	-2.435	-1.251	-0.413
H15	-2.714	-0.171	0.979

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.3442	2.5422	3.5916	4.9294	1.0899	1.0916	2.1142	2.6600	3.2678	3.9655	3.4985	5.7366	5.0190	5.3540
C2	1.3442		1.5261	2.5537	3.9361	2.1340	2.1303	1.0942	2.1607	2.1659	2.7699	2.7789	4.7484	4.2470	4.2388
C3	2.5422	1.5261		1.5603	2.5808	3.5402	2.8017	2.2286	1.1024	1.1031	2.1847	2.1778	3.5391	2.8266	2.8299
C4	3.5916	2.5537	1.5603		1.5550	4.4852	3.8823	2.9008	2.1864	2.1825	1.1017	1.1006	2.2026	2.1942	2.1948
C5	4.9294	3.9361	2.5808	1.5550		5.9077	5.0154	4.3362	2.8131	2.7898	2.1884	2.1904	1.0997	1.1003	1.1003
H6	1.0899	2.1340	3.5402	4.4852	5.9077		1.8522	2.4695	3.7479	4.1888	4.6902	4.3230	6.6546	6.0626	6.3284
H7	1.0916	2.1303	2.8017	3.8823	5.0154	1.8522		3.0966	2.4635	3.5848	4.5045	3.6867	5.8592	4.8632	5.5095
H8	2.1142	1.0942	2.2286	2.9008	4.3362	2.4695	3.0966		3.1144	2.5663	2.6780	3.2239	5.0317	4.8726	4.5260
H9	2.6600	2.1607	1.1024	2.1864	2.8131	3.7479	2.4635	3.1144		1.7801	3.0898	2.5134	3.8192	2.6111	3.1702
H10	3.2678	2.1659	1.1031	2.1825	2.7898	4.1888	3.5848	2.5663	1.7801		2.5319	3.0821	3.8022	3.1337	2.5892
H11	3.9655	2.7699	2.1847	1.1017	2.1884	4.6902	4.5045	2.6780	3.0898	2.5319		1.7753	2.5333	3.1000	2.5386
H12	3.4985	2.7789	2.1778	1.1006	2.1904	4.3230	3.6867	3.2239	2.5134	3.0821	1.7753		2.5364	2.5399	3.1015
H13	5.7366	4.7484	3.5391	2.2026	1.0997	6.6546	5.8592	5.0317	3.8192	3.8022	2.5333	2.5364		1.7846	1.7850
H14	5.0190	4.2470	2.8266	2.1942	1.1003	6.0626	4.8632	4.8726	2.6111	3.1337	3.1000	2.5399	1.7846		1.7837
H15	5.3540	4.2388	2.8299	2.1948	1.1003	6.3284	5.5095	4.5260	3.1702	2.5892	2.5386	3.1015	1.7850	1.7837

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	124.548	C1	C2	H8	119.887
C2	C1	H6	122.143	C2	C1	H7	121.640
C2	C3	C4	111.661	C2	C3	H9	109.524
C2	C3	H10	109.886	C3	C2	H8	115.547
C3	C4	C5	111.876	C3	C4	H11	109.095
C3	C4	H12	108.623	C4	C3	H9	109.191
C4	C3	H10	108.850	C4	C5	H13	110.972
C4	C5	H14	110.278	C4	C5	H15	110.321
C5	C4	H11	109.743	C5	C4	H12	109.961
H6	C1	H7	116.217	H9	C3	H10	107.637
H11	C4	H12	107.430	H13	C5	H14	108.432
H13	C5	H15	108.459	H14	C5	H15	108.303

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at QCISD/3-21G

	hartrees
Energy at 0K	-194.577531
Energy at 298.15K	-194.587844
HF Energy	-194.059338
Nuclear repulsion energy	172.003229

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 QCISD/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3191	3092	20.55
2	A	3117	3021	4.09
3	A	3104	3008	35.23
4	A	3102	3006	21.48
5	A	3085	2990	36.32
6	A	3059	2964	18.50
7	A	3048	2955	21.71
8	A	3025	2931	14.23
9	A	3021	2928	22.08
10	A	3008	2916	20.16
11	A	1689	1637	3.53
12	A	1584	1535	3.77
13	A	1577	1529	7.09
14	A	1566	1518	1.88
15	A	1553	1505	4.64
16	A	1513	1467	1.52
17	A	1473	1428	5.24
18	A	1418	1374	1.89
19	A	1391	1348	0.69
20	A	1361	1319	0.71
21	A	1333	1292	0.36
22	A	1300	1260	1.00
23	A	1222	1185	0.55
24	A	1131	1097	3.71
25	A	1074	1041	3.93
26	A	1033	1001	0.80
27	A	1026	994	13.07
28	A	948	919	42.57
29	A	922	894	0.43
30	A	913	885	1.09
31	A	853	827	1.90
32	A	785	761	3.45
33	A	643	623	8.28
34	A	439	425	0.37
35	A	402	390	2.10
36	A	305	295	0.15
37	A	231	224	0.15
38	A	123	119	0.02
39	A	84	82	0.04

Unscaled Zero Point Vibrational Energy (zpe) 30324.9 cm^-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 29390.8 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 QCISD/3-21G

A	B	C
0.28852	0.10129	0.08515

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

Geometric Data calculated at QCISD/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.079	0.588	0.116
C2	-1.190	-0.280	-0.400
C3	-0.055	-0.933	0.384
C4	1.345	-0.522	-0.173
C5	1.623	0.995	0.020
H6	-2.870	1.034	-0.487
H7	-2.049	0.880	1.167
H8	-1.245	-0.551	-1.459
H9	-0.159	-2.030	0.333
H10	-0.124	-0.638	1.444
H11	2.123	-1.108	0.342
H12	1.394	-0.777	-1.244
H13	2.607	1.268	-0.389
H14	0.852	1.591	-0.485
H15	1.609	1.248	1.091

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.3443	2.5454	3.6110	3.7256	1.0900	1.0915	2.1143	3.2535	2.6626	4.5364	3.9709	4.7615	3.1552	3.8711
C2	1.3443		1.5264	2.5571	3.1170	2.1342	2.1300	1.0945	2.1598	2.1601	3.4945	2.7634	4.1004	2.7707	3.5198
C3	2.5454	1.5264		1.5622	2.5820	3.5427	2.8064	2.2266	1.1028	1.1024	2.1854	2.1852	3.5398	2.8196	2.8327
C4	3.6110	2.5571	1.5622		1.5545	4.5042	3.9095	2.8920	2.1886	2.1881	1.1011	1.1018	2.2011	2.1930	2.1909
C5	3.7256	3.1170	2.5820	1.5545		4.5216	3.8490	3.5782	3.5244	2.7836	2.1853	2.1881	1.0997	1.0982	1.1006
H6	1.0900	2.1342	3.5427	4.5042	4.5216		1.8525	2.4694	4.1727	3.7505	5.4956	4.6935	5.4823	3.7628	4.7531
H7	1.0915	2.1300	2.8064	3.9095	3.8490	1.8525		3.0965	3.5689	2.4676	4.6945	4.5177	4.9242	3.4129	3.6771
H8	2.1143	1.0945	2.2266	2.8920	3.5782	2.4694	3.0965		2.5646	3.1132	3.8592	2.6571	4.3923	3.1520	4.2286
H9	3.2535	2.1598	1.1028	2.1886	3.5244	4.1727	3.5689	2.5646		1.7811	2.4605	2.5432	4.3642	3.8474	3.8000
H10	2.6626	2.1601	1.1024	2.1881	2.7836	3.7505	2.4676	3.1132	1.7811		2.5463	3.0902	3.8016	3.1056	2.5854
H11	4.5364	3.4945	2.1854	1.1011	2.1853	5.4956	4.6945	3.8592	2.4605	2.5463		1.7765	2.5330	3.0962	2.5250
H12	3.9709	2.7634	2.1852	1.1018	2.1881	4.6935	4.5177	2.6571	2.5432	3.0902	1.7765		2.5266	2.5450	3.0976
H13	4.7615	4.1004	3.5398	2.2011	1.0997	5.4823	4.9242	4.3923	4.3642	3.8016	2.5330	2.5266		1.7872	1.7850
H14	3.1552	2.7707	2.8196	2.1930	1.0982	3.7628	3.4129	3.1520	3.8474	3.1056	3.0962	2.5450	1.7872		1.7817
H15	3.8711	3.5198	2.8327	2.1909	1.1006	4.7531	3.6771	4.2286	3.8000	2.5854	2.5250	3.0976	1.7850	1.7817

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	124.800	C1	C2	H8	119.858
C2	C1	H6	122.146	C2	C1	H7	121.611
C2	C3	C4	111.769	C2	C3	H9	109.405
C2	C3	H10	109.457	C3	C2	H8	115.337
C3	C4	C5	111.875	C3	C4	H11	109.049
C3	C4	H12	108.999	C4	C3	H9	109.204
C4	C3	H10	109.182	C4	C5	H13	110.889
C4	C5	H14	110.337	C4	C5	H15	110.041
C5	C4	H11	109.570	C5	C4	H12	109.747
H6	C1	H7	116.243	H9	C3	H10	107.736
H11	C4	H12	107.496	H13	C5	H14	108.810
H13	C5	H15	108.442	H14	C5	H15	108.254

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: QCISD/3-21G

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: QCISD/3-21G

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

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