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

Vibrational Frequencies calculated at CCD/cc-pVDZ

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

Geometric Data calculated at CCD/cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at CCD/cc-pVDZ

	hartrees
Energy at 0K	-195.925668
Energy at 298.15K	-195.935961
HF Energy	-195.154492
Nuclear repulsion energy	172.207474

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/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	3266	3124	15.85
2	A	3175	3037	3.95
3	A	3159	3023	25.24
4	A	3157	3020	32.81
5	A	3145	3009	35.54
6	A	3108	2973	29.48
7	A	3100	2966	23.27
8	A	3065	2932	10.73
9	A	3060	2927	44.56
10	A	3052	2919	23.05
11	A	1739	1664	3.89
12	A	1507	1442	2.35
13	A	1499	1434	8.06
14	A	1492	1427	0.31
15	A	1483	1419	4.86
16	A	1460	1397	0.84
17	A	1428	1366	3.84
18	A	1387	1326	2.31
19	A	1368	1309	1.97
20	A	1322	1265	1.57
21	A	1296	1240	0.35
22	A	1265	1211	1.30
23	A	1201	1149	0.33
24	A	1116	1067	1.27
25	A	1095	1048	4.18
26	A	1027	983	9.81
27	A	1018	974	3.48
28	A	950	909	1.22
29	A	940	899	30.91
30	A	890	852	0.09
31	A	879	841	1.75
32	A	779	745	2.34
33	A	641	613	7.13
34	A	436	417	0.31
35	A	392	375	1.13
36	A	301	288	0.20
37	A	230	220	0.03
38	A	121	115	0.03
39	A	91	87	0.04

Unscaled Zero Point Vibrational Energy (zpe) 30319.3 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 29006.4 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/cc-pVDZ

A	B	C
0.29919	0.09930	0.08458

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

Geometric Data calculated at CCD/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.111	0.568	0.124
C2	-1.184	-0.250	-0.407
C3	-0.062	-0.907	0.365
C4	1.336	-0.521	-0.158
C5	1.659	0.968	0.023
H6	-2.903	1.013	-0.490
H7	-2.108	0.815	1.193
H8	-1.222	-0.470	-1.486
H9	-0.176	-2.007	0.299
H10	-0.146	-0.640	1.437
H11	2.095	-1.131	0.368
H12	1.409	-0.791	-1.230
H13	2.671	1.206	-0.349
H14	0.936	1.604	-0.518
H15	1.616	1.251	1.092

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.3452	2.5360	3.6261	3.7919	1.0961	1.0977	2.1112	3.2255	2.6542	4.5428	4.0089	4.8472	3.2812	3.9107
C2	1.3452		1.5122	2.5472	3.1224	2.1341	2.1330	1.1014	2.1450	2.1516	3.4829	2.7741	4.1209	2.8179	3.5127
C3	2.5360	1.5122		1.5423	2.5680	3.5334	2.7998	2.2274	1.1079	1.1073	2.1690	2.1734	3.5275	2.8425	2.8286
C4	3.6261	2.5472	1.5423		1.5343	4.5200	3.9340	2.8828	2.1693	2.1804	1.1066	1.1083	2.1904	2.1916	2.1861
C5	3.7919	3.1224	2.5680	1.5343		4.5901	3.9472	3.5557	3.5065	2.8002	2.1715	2.1746	1.1046	1.1044	1.1063
H6	1.0961	2.1341	3.5334	4.5200	4.5901		1.8718	2.4522	4.1441	3.7476	5.5054	4.7321	5.5785	3.8835	4.7935
H7	1.0977	2.1330	2.7998	3.9340	3.9472	1.8718		3.1005	3.5355	2.4555	4.7051	4.5636	5.0370	3.5800	3.7508
H8	2.1112	1.1014	2.2274	2.8828	3.5557	2.4522	3.1005		2.5766	3.1186	3.8570	2.6630	4.3877	3.1448	4.2023
H9	3.2255	2.1450	1.1079	2.1693	3.5065	4.1441	3.5355	2.5766		1.7788	2.4359	2.5160	4.3414	3.8653	3.8020
H10	2.6542	2.1516	1.1073	2.1804	2.8002	3.7476	2.4555	3.1186	1.7788		2.5308	3.0908	3.8121	3.1666	2.6075
H11	4.5428	3.4829	2.1690	1.1066	2.1715	5.5054	4.7051	3.8570	2.4359	2.5308		1.7723	2.5108	3.0995	2.5347
H12	4.0089	2.7741	2.1734	1.1083	2.1746	4.7321	4.5636	2.6630	2.5160	3.0908	1.7723		2.5206	2.5425	3.0992
H13	4.8472	4.1209	3.5275	2.1904	1.1046	5.5785	5.0370	4.3877	4.3414	3.8121	2.5108	2.5206		1.7882	1.7870
H14	3.2812	2.8179	2.8425	2.1916	1.1044	3.8835	3.5800	3.1448	3.8653	3.1666	3.0995	2.5425	1.7882		1.7837
H15	3.9107	3.5127	2.8286	2.1861	1.1063	4.7935	3.7508	4.2023	3.8020	2.6075	2.5347	3.0992	1.7870	1.7837

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	125.024		C1	C2	H8	118.957
C2	C1	H6	121.557		C2	C1	H7	121.318
C2	C3	C4	112.998		C2	C3	H9	108.927
C2	C3	H10	109.469		C3	C2	H8	116.019
C3	C4	C5	113.166		C3	C4	H11	108.822
C3	C4	H12	109.067		C4	C3	H9	108.769
C4	C3	H10	109.657		C4	C5	H13	111.161
C4	C5	H14	111.271		C4	C5	H15	110.723
C5	C4	H11	109.555		C5	C4	H12	109.704
H6	C1	H7	117.125		H9	C3	H10	106.828
H11	C4	H12	106.291		H13	C5	H14	108.096
H13	C5	H15	107.858		H14	C5	H15	107.582

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability