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	hartrees
Energy at 0K	-33.253062
Energy at 298.15K	-33.263421
Nuclear repulsion energy	96.192236

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3319	2999	39.39
2	A'	3285	2968	45.13
3	A'	3255	2941	26.92
4	A'	3247	2933	72.49
5	A'	3183	2875	28.68
6	A'	3173	2867	62.63
7	A'	3169	2863	64.91
8	A'	1863	1683	0.12
9	A'	1639	1480	2.41
10	A'	1627	1470	7.38
11	A'	1619	1463	0.69
12	A'	1557	1407	4.66
13	A'	1546	1397	2.32
14	A'	1502	1357	13.66
15	A'	1439	1300	1.19
16	A'	1428	1290	0.25
17	A'	1228	1110	0.75
18	A'	1145	1034	2.47
19	A'	1111	1004	1.97
20	A'	1005	908	3.73
21	A'	902	815	0.07
22	A'	611	552	0.09
23	A'	384	347	0.27
24	A'	215	194	0.24
25	A"	3253	2939	76.57
26	A"	3225	2914	51.38
27	A"	3191	2883	33.99
28	A"	1631	1473	5.52
29	A"	1613	1457	5.63
30	A"	1399	1264	1.21
31	A"	1204	1088	3.94
32	A"	1167	1054	6.02
33	A"	1102	995	38.95
34	A"	896	809	0.59
35	A"	771	696	0.19
36	A"	315	285	1.95
37	A"	233	210	1.12
38	A"	209	189	1.95
39	A"	124	112	0.05

Atom	x (Å)	y (Å)	z (Å)
H1	-0.771	-1.203	0.000
C2	-0.993	-0.145	0.000
H3	-0.252	1.790	0.000
C4	0.000	0.737	0.000
H5	-2.963	-0.194	0.876
H6	-2.963	-0.194	-0.876
H7	-2.606	1.293	0.000
C8	-2.463	0.216	0.000
H9	1.931	0.936	-0.868
H10	1.931	0.936	0.868
C11	1.490	0.446	0.000
H12	2.973	-1.130	0.000
H13	1.512	-1.551	0.880
H14	1.512	-1.551	-0.880
C15	1.890	-1.036	0.000

	H1	C2	H3	C4	H5	H6	H7	C8	H9	H10	C11	H12	H13	H14	C15
H1		1.0804	3.0374	2.0870	2.5673	2.5673	3.0975	2.2080	3.5539	3.5539	2.7979	3.7447	2.4718	2.4718	2.6660
C2	1.0804		2.0724	1.3281	2.1566	2.1566	2.1612	1.5138	3.2362	3.2362	2.5521	4.0864	3.0045	3.0045	3.0171
H3	3.0374	2.0724		1.0830	3.4718	3.4718	2.4066	2.7143	2.4993	2.4993	2.2001	4.3505	3.8791	3.8791	3.5456
C4	2.0870	1.3281	1.0830		3.2268	3.2268	2.6649	2.5174	2.1266	2.1266	1.5180	3.5106	2.8800	2.8800	2.5909
H5	2.5673	2.1566	3.4718	3.2268		1.7516	1.7615	1.0886	5.3170	5.0230	4.5830	6.0731	4.6769	4.9956	5.0027
H6	2.5673	2.1566	3.4718	3.2268	1.7516		1.7615	1.0886	5.0230	5.3170	4.5830	6.0731	4.9956	4.6769	5.0027
H7	3.0975	2.1612	2.4066	2.6649	1.7615	1.7615		1.0861	4.6334	4.6334	4.1828	6.0827	5.0817	5.0817	5.0632
C8	2.2080	1.5138	2.7143	2.5174	1.0886	1.0886	1.0861		4.5365	4.5365	3.9594	5.6002	4.4385	4.4385	4.5291
H9	3.5539	3.2362	2.4993	2.1266	5.3170	5.0230	4.6334	4.5365		1.7355	1.0903	2.4718	3.0685	2.5222	2.1551
H10	3.5539	3.2362	2.4993	2.1266	5.0230	5.3170	4.6334	4.5365	1.7355		1.0903	2.4718	2.5222	3.0685	2.1551
C11	2.7979	2.5521	2.2001	1.5180	4.5830	4.5830	4.1828	3.9594	1.0903	1.0903		2.1641	2.1819	2.1819	1.5345
H12	3.7447	4.0864	4.3505	3.5106	6.0731	6.0731	6.0827	5.6002	2.4718	2.4718	2.1641		1.7562	1.7562	1.0873
H13	2.4718	3.0045	3.8791	2.8800	4.6769	4.9956	5.0817	4.4385	3.0685	2.5222	2.1819	1.7562		1.7598	1.0871
H14	2.4718	3.0045	3.8791	2.8800	4.9956	4.6769	5.0817	4.4385	2.5222	3.0685	2.1819	1.7562	1.7598		1.0871
C15	2.6660	3.0171	3.5456	2.5909	5.0027	5.0027	5.0632	4.5291	2.1551	2.1551	1.5345	1.0873	1.0871	1.0871

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	119.761	H1	C2	C8	115.661
C2	C4	H3	118.176	C2	C4	C11	127.332
C2	C8	H5	110.881	C2	C8	H6	110.881
C2	C8	H7	111.394	H3	C4	C11	114.492
C4	C2	C8	124.578	C4	C11	H9	108.117
C4	C11	H10	108.117	C4	C11	C15	116.163
H5	C8	H6	107.135	H5	C8	H7	108.196
H6	C8	H7	108.196	H9	C11	H10	105.485
H9	C11	C15	109.214	H10	C11	C15	109.214
C11	C15	H12	110.093	C11	C15	H13	111.525
C11	C15	H14	111.525	H12	C15	H13	107.732
H12	C15	H14	107.732	H13	C15	H14	108.076

All results from a given calculation for C₅H₁₀ (2-Pentene, (E)-)

using model chemistry: HF/CEP-121G*

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	H	0.202
2	C	-0.100
3	H	0.191
4	C	-0.243
5	H	0.161
6	H	0.161
7	H	0.173
8	C	-0.554
9	H	0.150
10	H	0.150
11	C	-0.243
12	H	0.171
13	H	0.159
14	H	0.159
15	C	-0.535

	x	y	z	Total
	0.089	0.012	0.000	0.090
CHELPG
AIM
ESP

	x	y	z
x	10.525	0.855	0.000
y	0.855	8.258	0.000
z	0.000	0.000	6.412

<r²>	144.396
(<r²>)^1/2	12.016

All results from a given calculation for C5H10 (2-Pentene, (E)-)

using model chemistry: HF/CEP-121G*

States and conformations

All results from a given calculation for C₅H₁₀ (2-Pentene, (E)-)