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

Vibrational Frequencies calculated at QCISD/cc-pVDZ

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

Geometric Data calculated at QCISD/cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at QCISD/cc-pVDZ

	hartrees
Energy at 0K	-195.930721
Energy at 298.15K	-195.941000
HF Energy	-195.154258
Nuclear repulsion energy	172.110655

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/cc-pVDZ

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	3256	3124	16.74
2	A	3166	3037	4.07
3	A	3151	3023	25.31
4	A	3145	3017	35.35
5	A	3132	3005	38.10
6	A	3096	2970	31.06
7	A	3088	2962	24.75
8	A	3055	2931	11.40
9	A	3049	2925	46.60
10	A	3041	2917	23.14
11	A	1725	1655	5.25
12	A	1505	1444	2.15
13	A	1497	1436	7.77
14	A	1489	1429	0.30
15	A	1480	1420	4.92
16	A	1457	1398	0.80
17	A	1425	1367	3.63
18	A	1383	1327	2.57
19	A	1364	1309	2.49
20	A	1318	1264	1.33
21	A	1293	1241	0.38
22	A	1262	1211	1.42
23	A	1199	1150	0.33
24	A	1113	1067	1.29
25	A	1092	1048	4.05
26	A	1023	982	8.98
27	A	1015	973	4.58
28	A	947	908	0.86
29	A	929	892	30.90
30	A	889	852	0.10
31	A	877	841	1.58
32	A	778	746	2.25
33	A	638	612	6.89
34	A	434	417	0.32
35	A	391	375	1.10
36	A	301	289	0.21
37	A	230	221	0.03
38	A	121	116	0.03
39	A	90	87	0.04

Unscaled Zero Point Vibrational Energy (zpe) 30219.3 cm^-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 28992.4 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 QCISD/cc-pVDZ

A	B	C
0.29917	0.09911	0.08446

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

Geometric Data calculated at QCISD/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.114	0.567	0.124
C2	-1.183	-0.250	-0.408
C3	-0.061	-0.907	0.365
C4	1.337	-0.521	-0.158
C5	1.660	0.969	0.024
H6	-2.906	1.012	-0.491
H7	-2.114	0.813	1.194
H8	-1.219	-0.468	-1.487
H9	-0.176	-2.007	0.298
H10	-0.146	-0.640	1.437
H11	2.096	-1.131	0.368
H12	1.410	-0.791	-1.231
H13	2.673	1.206	-0.348
H14	0.937	1.604	-0.519
H15	1.617	1.251	1.093

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.3477	2.5388	3.6300	3.7967	1.0965	1.0982	2.1136	3.2273	2.6566	4.5470	4.0124	4.8527	3.2865	3.9149
C2	1.3477		1.5126	2.5475	3.1231	2.1366	2.1354	1.1018	2.1453	2.1523	3.4837	2.7740	4.1222	2.8190	3.5132
C3	2.5388	1.5126		1.5426	2.5684	3.5362	2.8028	2.2281	1.1084	1.1078	2.1696	2.1740	3.5283	2.8435	2.8285
C4	3.6300	2.5475	1.5426		1.5346	4.5237	3.9389	2.8819	2.1699	2.1812	1.1071	1.1088	2.1910	2.1923	2.1866
C5	3.7967	3.1231	2.5684	1.5346		4.5949	3.9537	3.5547	3.5073	2.8007	2.1721	2.1753	1.1051	1.1049	1.1068
H6	1.0965	2.1366	3.5362	4.5237	4.5949		1.8728	2.4547	4.1460	3.7503	5.5094	4.7352	5.5841	3.8888	4.7979
H7	1.0982	2.1354	2.8028	3.9389	3.9537	1.8728		3.1030	3.5369	2.4581	4.7102	4.5680	5.0443	3.5872	3.7570
H8	2.1136	1.1018	2.2281	2.8819	3.5547	2.4547	3.1030		2.5778	3.1198	3.8569	2.6613	4.3871	3.1438	4.2016
H9	3.2273	2.1453	1.1084	2.1699	3.5073	4.1460	3.5369	2.5778		1.7798	2.4366	2.5167	4.3426	3.8667	3.8026
H10	2.6566	2.1523	1.1078	2.1812	2.8007	3.7503	2.4581	3.1198	1.7798		2.5320	3.0921	3.8130	3.1677	2.6073
H11	4.5470	3.4837	2.1696	1.1071	2.1721	5.5094	4.7102	3.8569	2.4366	2.5320		1.7732	2.5113	3.1006	2.5356
H12	4.0124	2.7740	2.1740	1.1088	2.1753	4.7352	4.5680	2.6613	2.5167	3.0921	1.7732		2.5218	2.5431	3.1003
H13	4.8527	4.1222	3.5283	2.1910	1.1051	5.5841	5.0443	4.3871	4.3426	3.8130	2.5113	2.5218		1.7890	1.7879
H14	3.2865	2.8190	2.8435	2.1923	1.1049	3.8888	3.5872	3.1438	3.8667	3.1677	3.1006	2.5431	1.7890		1.7845
H15	3.9149	3.5132	2.8285	2.1866	1.1068	4.7979	3.7570	4.2016	3.8026	2.6073	2.5356	3.1003	1.7879	1.7845

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	125.039		C1	C2	H8	118.940
C2	C1	H6	121.546		C2	C1	H7	121.295
C2	C3	C4	112.980		C2	C3	H9	108.894
C2	C3	H10	109.474		C3	C2	H8	116.021
C3	C4	C5	113.161		C3	C4	H11	108.818
C3	C4	H12	109.065		C4	C3	H9	108.772
C4	C3	H10	109.679		C4	C5	H13	111.158
C4	C5	H14	111.279		C4	C5	H15	110.715
C5	C4	H11	109.554		C5	C4	H12	109.710
H6	C1	H7	117.158		H9	C3	H10	106.851
H11	C4	H12	106.299		H13	C5	H14	108.095
H13	C5	H15	107.859		H14	C5	H15	107.583

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability