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

Vibrational Frequencies calculated at QCISD/6-31G

Rotational Constants (cm^-1) from geometry optimized at QCISD/6-31G
See section I.F.4 to change rotational constant units

Geometric Data calculated at QCISD/6-31G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at QCISD/6-31G

	hartrees
Energy at 0K	-195.580954
Energy at 298.15K	-195.591224
HF Energy	-195.060282
Nuclear repulsion energy	171.183198

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/6-31G

Mode Number	Symmetry	Frequency (cm-1)	Scaled Frequency (cm-1)	IR Intensities (km mol-1)	Raman Act (Å4/u)	Dep P	Dep U
1	A	3195	3079	29.04
2	A	3115	3001	5.86
3	A	3092	2980	33.93
4	A	3086	2974	43.79
5	A	3072	2960	45.75
6	A	3031	2920	34.19
7	A	3019	2909	35.03
8	A	3004	2895	22.53
9	A	2991	2882	27.36
10	A	2978	2870	27.24
11	A	1697	1635	3.77
12	A	1558	1501	4.65
13	A	1551	1494	7.14
14	A	1547	1490	1.31
15	A	1537	1481	3.25
16	A	1497	1442	1.35
17	A	1469	1416	4.40
18	A	1421	1369	3.00
19	A	1388	1338	0.70
20	A	1351	1302	0.81
21	A	1324	1276	0.15
22	A	1287	1240	0.86
23	A	1227	1182	0.42
24	A	1128	1087	4.10
25	A	1090	1050	1.02
26	A	1045	1007	2.23
27	A	1014	977	14.92
28	A	942	908	6.61
29	A	933	899	35.85
30	A	912	879	0.23
31	A	867	835	1.53
32	A	790	761	2.72
33	A	638	615	7.42
34	A	439	423	0.41
35	A	400	385	1.44
36	A	296	286	0.13
37	A	226	218	0.08
38	A	117	113	0.02
39	A	84	81	0.04

Unscaled Zero Point Vibrational Energy (zpe) 30177.5 cm^-1
Scaled (by 0.9636) Zero Point Vibrational Energy (zpe) 29079.0 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 QCISD/6-31G

A	B	C
0.29532	0.09780	0.08322

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

Geometric Data calculated at QCISD/6-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.127	0.572	0.124
C2	-1.194	-0.250	-0.412
C3	-0.065	-0.917	0.365
C4	1.350	-0.527	-0.158
C5	1.672	0.978	0.025
H6	-2.919	1.024	-0.479
H7	-2.132	0.819	1.191
H8	-1.225	-0.471	-1.488
H9	-0.178	-2.017	0.306
H10	-0.147	-0.644	1.434
H11	2.105	-1.133	0.376
H12	1.427	-0.796	-1.229
H13	2.687	1.212	-0.339
H14	0.954	1.607	-0.527
H15	1.619	1.259	1.092

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.3542	2.5547	3.6577	3.8226	1.0932	1.0951	2.1218	3.2455	2.6681	4.5698	4.0417	4.8788	3.3152	3.9295
C2	1.3542		1.5238	2.5719	3.1490	2.1457	2.1429	1.0990	2.1605	2.1590	3.5050	2.7993	4.1482	2.8420	3.5286
C3	2.5547	1.5238		1.5583	2.5932	3.5531	2.8229	2.2302	1.1073	1.1071	2.1810	2.1861	3.5499	2.8640	2.8459
C4	3.6577	2.5719	1.5583		1.5495	4.5537	3.9693	2.8985	2.1844	2.1883	1.1056	1.1067	2.2006	2.2010	2.1959
C5	3.8226	3.1490	2.5932	1.5495		4.6194	3.9821	3.5752	3.5316	2.8151	2.1831	2.1859	1.1032	1.1025	1.1045
H6	1.0932	2.1457	3.5531	4.5537	4.6194		1.8573	2.4754	4.1684	3.7591	5.5342	4.7714	5.6112	3.9173	4.8077
H7	1.0951	2.1429	2.8229	3.9693	3.9821	1.8573		3.1090	3.5559	2.4784	4.7358	4.5967	5.0713	3.6186	3.7776
H8	2.1218	1.0990	2.2302	2.8985	3.5752	2.4754	3.1090		2.5883	3.1196	3.8727	2.6841	4.4107	3.1608	4.2111
H9	3.2455	2.1605	1.1073	2.1844	3.5316	4.1684	3.5559	2.5883		1.7777	2.4495	2.5340	4.3647	3.8866	3.8182
H10	2.6681	2.1590	1.1071	2.1883	2.8151	3.7591	2.4784	3.1196	1.7777		2.5355	3.0968	3.8234	3.1816	2.6181
H11	4.5698	3.5050	2.1810	1.1056	2.1831	5.5342	4.7358	3.8727	2.4495	2.5355		1.7740	2.5195	3.1056	2.5437
H12	4.0417	2.7993	2.1861	1.1067	2.1859	4.7714	4.5967	2.6841	2.5340	3.0968	1.7740		2.5318	2.5475	3.1054
H13	4.8788	4.1482	3.5499	2.2006	1.1032	5.6112	5.0713	4.4107	4.3647	3.8234	2.5195	2.5318		1.7872	1.7865
H14	3.3152	2.8420	2.8640	2.2010	1.1025	3.9173	3.6186	3.1608	3.8866	3.1816	3.1056	2.5475	1.7872		1.7837
H15	3.9295	3.5286	2.8459	2.1959	1.1045	4.8077	3.7776	4.2111	3.8182	2.6181	2.5437	3.1054	1.7865	1.7837

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	125.065		C1	C2	H8	119.391
C2	C1	H6	122.144		C2	C1	H7	121.712
C2	C3	C4	113.117		C2	C3	H9	109.379
C2	C3	H10	109.272		C3	C2	H8	115.545
C3	C4	C5	113.112		C3	C4	H11	108.727
C3	C4	H12	109.054		C4	C3	H9	108.888
C4	C3	H10	109.196		C4	C5	H13	110.990
C4	C5	H14	111.064		C4	C5	H15	110.548
C5	C4	H11	109.484		C5	C4	H12	109.634
H6	C1	H7	116.144		H9	C3	H10	106.793
H11	C4	H12	106.618		H13	C5	H14	108.243
H13	C5	H15	108.035		H14	C5	H15	107.840

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability