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

Vibrational Frequencies calculated at CCD/6-31G(2df,p)

Rotational Constants (cm^-1) from geometry optimized at CCD/6-31G(2df,p)
See section I.F.4 to change rotational constant units

Geometric Data calculated at CCD/6-31G(2df,p)

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at CCD/6-31G(2df,p)

	hartrees
Energy at 0K	-196.028103
Energy at 298.15K	-196.038437
HF Energy	-195.165543
Nuclear repulsion energy	173.595090

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 CCD/6-31G(2df,p)

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	3286	3112	11.76
2	A	3201	3032	2.94
3	A	3187	3018	18.62
4	A	3184	3015	25.92
5	A	3172	3005	28.16
6	A	3137	2971	21.61
7	A	3128	2962	16.99
8	A	3094	2931	14.89
9	A	3090	2927	25.38
10	A	3080	2917	19.29
11	A	1745	1653	4.15
12	A	1543	1462	2.42
13	A	1535	1454	8.19
14	A	1527	1447	0.40
15	A	1518	1438	4.33
16	A	1482	1404	1.56
17	A	1450	1373	4.80
18	A	1405	1331	2.58
19	A	1385	1312	1.02
20	A	1345	1274	1.29
21	A	1314	1245	0.21
22	A	1283	1215	1.27
23	A	1216	1152	0.33
24	A	1122	1063	3.04
25	A	1099	1041	3.07
26	A	1053	997	9.65
27	A	1029	975	1.28
28	A	967	916	33.75
29	A	953	902	0.35
30	A	901	853	0.21
31	A	885	838	1.53
32	A	786	744	3.14
33	A	654	620	6.78
34	A	437	414	0.36
35	A	395	375	1.35
36	A	301	286	0.16
37	A	231	218	0.06
38	A	122	116	0.02
39	A	93	88	0.05

Unscaled Zero Point Vibrational Energy (zpe) 30666.6 cm^-1
Scaled (by 0.9472) Zero Point Vibrational Energy (zpe) 29047.4 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 CCD/6-31G(2df,p)

A	B	C
0.30076	0.10149	0.08608

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

Geometric Data calculated at CCD/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.084	0.569	0.120
C2	-1.177	-0.254	-0.401
C3	-0.061	-0.909	0.367
C4	1.328	-0.518	-0.162
C5	1.636	0.968	0.024
H6	-2.866	1.013	-0.485
H7	-2.079	0.825	1.174
H8	-1.216	-0.483	-1.464
H9	-0.171	-1.997	0.302
H10	-0.140	-0.644	1.426
H11	2.085	-1.118	0.352
H12	1.395	-0.780	-1.223
H13	2.628	1.217	-0.359
H14	0.905	1.590	-0.496
H15	1.608	1.240	1.083

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.3314	2.5178	3.5928	3.7433	1.0830	1.0846	2.0902	3.2061	2.6378	4.5039	3.9658	4.7808	3.2179	3.8741
C2	1.3314		1.5043	2.5303	3.0967	2.1130	2.1111	1.0883	2.1313	2.1365	3.4574	2.7506	4.0798	2.7825	3.4911
C3	2.5178	1.5043		1.5371	2.5540	3.5050	2.7797	2.2066	1.0957	1.0948	2.1565	2.1600	3.5044	2.8143	2.8135
C4	3.5928	2.5303	1.5371		1.5295	4.4764	3.8980	2.8585	2.1565	2.1667	1.0939	1.0952	2.1775	2.1760	2.1724
C5	3.7433	3.0967	2.5540	1.5295		4.5309	3.8915	3.5294	3.4840	2.7787	2.1590	2.1610	1.0919	1.0917	1.0934
H6	1.0830	2.1130	3.5050	4.4764	4.5309		1.8455	2.4324	4.1158	3.7183	5.4545	4.6808	5.4989	3.8142	4.7455
H7	1.0846	2.1111	2.7797	3.8980	3.8915	1.8455		3.0678	3.5159	2.4450	4.6675	4.5149	4.9655	3.5031	3.7108
H8	2.0902	1.0883	2.2066	2.8585	3.5294	2.4324	3.0678		2.5503	3.0884	3.8212	2.6387	4.3462	3.1194	4.1748
H9	3.2061	2.1313	1.0957	2.1565	3.4840	4.1158	3.5159	2.5503		1.7598	2.4221	2.5021	4.3136	3.8288	3.7755
H10	2.6378	2.1365	1.0948	2.1667	2.7787	3.7183	2.4450	3.0884	1.7598		2.5161	3.0651	3.7835	3.1264	2.5927
H11	4.5039	3.4574	2.1565	1.0939	2.1590	5.4545	4.6675	3.8212	2.4221	2.5161		1.7531	2.5010	3.0731	2.5144
H12	3.9658	2.7506	2.1600	1.0952	2.1610	4.6808	4.5149	2.6387	2.5021	3.0651	1.7531		2.5014	2.5267	3.0730
H13	4.7808	4.0798	3.5044	2.1775	1.0919	5.4989	4.9655	4.3462	4.3136	3.7835	2.5010	2.5014		1.7683	1.7665
H14	3.2179	2.7825	2.8143	2.1760	1.0917	3.8142	3.5031	3.1194	3.8288	3.1264	3.0731	2.5267	1.7683		1.7629
H15	3.8741	3.4911	2.8135	2.1724	1.0934	4.7455	3.7108	4.1748	3.7755	2.5927	2.5144	3.0730	1.7665	1.7629

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	125.112		C1	C2	H8	119.154
C2	C1	H6	121.797		C2	C1	H7	121.472
C2	C3	C4	112.591		C2	C3	H9	109.108
C2	C3	H10	109.566		C3	C2	H8	115.732
C3	C4	C5	112.783		C3	C4	H11	108.929
C3	C4	H12	109.128		C4	C3	H9	108.828
C4	C3	H10	109.672		C4	C5	H13	111.233
C4	C5	H14	111.124		C4	C5	H15	110.742
C5	C4	H11	109.646		C5	C4	H12	109.732
H6	C1	H7	116.731		H9	C3	H10	106.910
H11	C4	H12	106.419		H13	C5	H14	108.155
H13	C5	H15	107.872		H14	C5	H15	107.565

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability