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	-195.932144
Energy at 298.15K	-195.942478
HF Energy	-195.155749
Nuclear repulsion energy	173.415831

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	3304	3110	21.00
2	A	3216	3027	5.16
3	A	3198	3011	29.29
4	A	3193	3006	38.27
5	A	3179	2993	41.12
6	A	3140	2956	33.53
7	A	3131	2948	25.23
8	A	3103	2921	17.69
9	A	3095	2913	36.91
10	A	3084	2904	25.69
11	A	1751	1649	4.04
12	A	1566	1474	2.12
13	A	1559	1467	6.08
14	A	1549	1459	0.28
15	A	1540	1450	3.72
16	A	1504	1416	0.64
17	A	1474	1387	3.38
18	A	1424	1341	3.35
19	A	1401	1319	2.34
20	A	1353	1273	1.21
21	A	1330	1252	0.27
22	A	1296	1220	1.16
23	A	1229	1157	0.36
24	A	1134	1067	2.80
25	A	1107	1042	2.27
26	A	1045	984	4.53
27	A	1035	975	9.47
28	A	960	904	0.89
29	A	936	881	32.57
30	A	910	856	0.13
31	A	888	836	1.03
32	A	793	747	2.13
33	A	648	610	6.24
34	A	439	413	0.35
35	A	400	377	1.23
36	A	303	285	0.20
37	A	234	220	0.06
38	A	122	115	0.02
39	A	90	85	0.05

Unscaled Zero Point Vibrational Energy (zpe) 30830.1 cm^-1
Scaled (by 0.9414) Zero Point Vibrational Energy (zpe) 29023.5 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
0.30140	0.10089	0.08569

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	-2.093	0.568	0.124
C2	-1.178	-0.252	-0.406
C3	-0.062	-0.908	0.362
C4	1.331	-0.518	-0.156
C5	1.643	0.967	0.023
H6	-2.875	1.013	-0.477
H7	-2.086	0.816	1.178
H8	-1.219	-0.474	-1.470
H9	-0.172	-1.996	0.297
H10	-0.145	-0.645	1.421
H11	2.082	-1.115	0.368
H12	1.407	-0.786	-1.215
H13	2.643	1.205	-0.342
H14	0.928	1.588	-0.518
H15	1.594	1.247	1.077

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.3382	2.5223	3.6028	3.7582	1.0820	1.0835	2.0953	3.2088	2.6360	4.5083	3.9841	4.8012	3.2518	3.8685
C2	1.3382		1.5054	2.5356	3.1033	2.1183	2.1159	1.0876	2.1324	2.1352	3.4605	2.7608	4.0904	2.7990	3.4838
C3	2.5223	1.5054		1.5364	2.5572	3.5087	2.7818	2.2098	1.0952	1.0944	2.1543	2.1583	3.5042	2.8256	2.8108
C4	3.6028	2.5356	1.5364		1.5280	4.4878	3.9034	2.8687	2.1557	2.1635	1.0935	1.0947	2.1738	2.1744	2.1692
C5	3.7582	3.1033	2.5572	1.5280		4.5460	3.9069	3.5346	3.4855	2.7840	2.1558	2.1585	1.0910	1.0903	1.0923
H6	1.0820	2.1183	3.5087	4.4878	4.5460		1.8441	2.4379	4.1187	3.7154	5.4610	4.7032	5.5235	3.8464	4.7380
H7	1.0835	2.1159	2.7818	3.9034	3.9069	1.8441		3.0711	3.5145	2.4417	4.6650	4.5272	4.9829	3.5434	3.7070
H8	2.0953	1.0876	2.2098	2.8687	3.5346	2.4379	3.0711		2.5563	3.0886	3.8324	2.6565	4.3594	3.1248	4.1670
H9	3.2088	2.1324	1.0952	2.1557	3.4855	4.1187	3.5145	2.5563		1.7579	2.4213	2.4982	4.3102	3.8362	3.7743
H10	2.6360	2.1352	1.0944	2.1635	2.7840	3.7154	2.4417	3.0886	1.7579		2.5081	3.0617	3.7821	3.1455	2.5928
H11	4.5083	3.4605	2.1543	1.0935	2.1558	5.4610	4.6650	3.8324	2.4213	2.5081		1.7521	2.4901	3.0697	2.5137
H12	3.9841	2.7608	2.1583	1.0947	2.1585	4.7032	4.5272	2.6565	2.4982	3.0617	1.7521		2.5004	2.5197	3.0692
H13	4.8012	4.0904	3.5042	2.1738	1.0910	5.5235	4.9829	4.3594	4.3102	3.7821	2.4901	2.5004		1.7665	1.7654
H14	3.2518	2.7990	2.8256	2.1744	1.0903	3.8464	3.5434	3.1248	3.8362	3.1455	3.0697	2.5197	1.7665		1.7622
H15	3.8685	3.4838	2.8108	2.1692	1.0923	4.7380	3.7070	4.1670	3.7743	2.5928	2.5137	3.0692	1.7654	1.7622

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	124.895		C1	C2	H8	119.129
C2	C1	H6	121.796		C2	C1	H7	121.435
C2	C3	C4	112.931		C2	C3	H9	109.147
C2	C3	H10	109.417		C3	C2	H8	115.975
C3	C4	C5	113.120		C3	C4	H11	108.832
C3	C4	H12	109.080		C4	C3	H9	108.851
C4	C3	H10	109.500		C4	C5	H13	111.098
C4	C5	H14	111.187		C4	C5	H15	110.652
C5	C4	H11	109.523		C5	C4	H12	109.665
H6	C1	H7	116.769		H9	C3	H10	106.807
H11	C4	H12	106.396		H13	C5	H14	108.161
H13	C5	H15	107.920		H14	C5	H15	107.683

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability