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	hartrees
Energy at 0K	-196.317781
Energy at 298.15K	-196.327680
Nuclear repulsion energy	170.674836

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3070	3049	51.12
2	A	3049	3028	11.36
3	A	3040	3019	26.06
4	A	3038	3017	28.25
5	A	3033	3012	19.66
6	A	3000	2979	6.39
7	A	2997	2976	16.74
8	A	2965	2944	33.47
9	A	2954	2934	28.05
10	A	2939	2919	24.74
11	A	1677	1666	3.40
12	A	1455	1445	6.30
13	A	1446	1436	6.89
14	A	1441	1431	4.59
15	A	1429	1419	6.07
16	A	1426	1416	0.92
17	A	1390	1380	9.86
18	A	1355	1346	1.60
19	A	1351	1342	2.26
20	A	1285	1276	3.86
21	A	1258	1250	0.36
22	A	1236	1228	0.27
23	A	1135	1127	0.43
24	A	1055	1047	3.78
25	A	1021	1014	1.10
26	A	1015	1008	0.16
27	A	1012	1005	3.89
28	A	971	965	0.33
29	A	918	912	13.98
30	A	847	841	1.69
31	A	768	763	3.70
32	A	694	689	32.15
33	A	556	552	6.58
34	A	458	455	1.40
35	A	292	290	0.01
36	A	250	249	0.03
37	A	209	207	0.01
38	A	140	139	0.37
39	A	53	53	0.16

Atom	x (Å)	y (Å)	z (Å)
C1	2.205	-0.271	-0.405
H2	2.689	0.713	-0.500
H3	2.963	-0.985	-0.053
H4	1.885	-0.580	-1.410
C5	1.010	-0.207	0.558
H6	0.555	-1.204	0.651
H7	1.383	0.054	1.564
C8	-2.075	-0.669	-0.089
H9	-2.543	-0.884	-1.063
H10	-1.452	-1.530	0.183
H11	-2.898	-0.606	0.641
C12	-0.010	0.812	0.140
H13	0.376	1.833	0.044
C14	-1.308	0.617	-0.139
H15	-1.892	1.494	-0.437

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	H11	C12	H13	C14	H15
C1		1.0999	1.0991	1.0989	1.5362	2.1698	2.1588	4.3103	4.8329	3.9123	5.2200	2.5250	2.8240	3.6330	4.4611
H2	1.0999		1.7764	1.7735	2.1873	3.0903	2.5300	4.9774	5.4994	4.7585	5.8527	2.7758	2.6276	4.0140	4.6476
H3	1.0991	1.7764		1.7798	2.1887	2.5177	2.4880	5.0478	5.5989	4.4545	5.9136	3.4787	3.8266	4.5618	5.4644
H4	1.0989	1.7735	1.7798		2.1855	2.5304	3.0820	4.1753	4.4521	3.8174	5.2040	2.8158	3.1962	3.6386	4.4172
C5	1.5362	2.1873	2.1887	2.1855		1.0994	1.1043	3.1858	3.9637	2.8200	3.9290	1.5012	2.1975	2.5568	3.5080
H6	2.1698	3.0903	2.5177	2.5304	1.0994		1.7610	2.7843	3.5553	2.0868	3.5044	2.1547	3.1021	2.7224	3.8015
H7	2.1588	2.5300	2.4880	3.0820	1.1043	1.7610		3.9001	4.8159	3.5288	4.4281	2.1312	2.5471	3.2335	4.0988
C8	4.3103	4.9774	5.0478	4.1753	3.1858	2.7843	3.9001		1.1017	1.0970	1.1020	2.5512	3.5049	1.4988	2.1987
H9	4.8329	5.4994	5.5989	4.4521	3.9637	3.5553	4.8159	1.1017		1.7775	1.7627	3.2769	4.1386	2.1527	2.5439
H10	3.9123	4.7585	4.4545	3.8174	2.8200	2.0868	3.5288	1.0970	1.7775		1.7760	2.7503	3.8301	2.1762	3.1183
H11	5.2200	5.8527	5.9136	5.2040	3.9290	3.5044	4.4281	1.1020	1.7627	1.7760		3.2558	4.1257	2.1530	2.5665
C12	2.5250	2.7758	3.4787	2.8158	1.5012	2.1547	2.1312	2.5512	3.2769	2.7503	3.2558		1.0960	1.3412	2.0832
H13	2.8240	2.6276	3.8266	3.1962	2.1975	3.1021	2.5471	3.5049	4.1386	3.8301	4.1257	1.0960		2.0844	2.3426
C14	3.6330	4.0140	4.5618	3.6386	2.5568	2.7224	3.2335	1.4988	2.1527	2.1762	2.1530	1.3412	2.0844		1.0949
H15	4.4611	4.6476	5.4644	4.4172	3.5080	3.8015	4.0988	2.1987	2.5439	3.1183	2.5665	2.0832	2.3426	1.0949

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.710	C1	C5	H7	108.578
C1	C5	C12	112.461	H2	C1	H3	107.764
H2	C1	H4	107.523	H2	C1	C5	111.064
H3	C1	H4	108.136	H3	C1	C5	111.221
H4	C1	C5	110.977	C5	C12	H13	114.681
C5	C12	C14	128.103	H6	C5	H7	106.092
H6	C5	C12	110.957	H7	C5	C12	108.810
C8	C14	C12	127.781	C8	C14	H15	115.036
H9	C8	H10	107.892	H9	C8	H11	106.241
H9	C8	C14	110.822	H10	C8	H11	107.734
H10	C8	C14	113.023	H11	C8	C14	110.831
C12	C14	H15	117.183	H13	C12	C14	117.212

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

using model chemistry: PBEPBE/cc-pVTZ

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	C	-0.283
2	H	0.090
3	H	0.092
4	H	0.096
5	C	-0.134
6	H	0.078
7	H	0.090
8	C	-0.275
9	H	0.102
10	H	0.092
11	H	0.102
12	C	-0.113
13	H	0.086
14	C	-0.116
15	H	0.094

	x	y	z	Total
	-0.028	-0.270	0.069	0.280
CHELPG
AIM
ESP

	x	y	z
x	12.527	0.306	0.499
y	0.306	8.702	-0.132
z	0.499	-0.132	7.495

<r²>	166.694
(<r²>)^1/2	12.911

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

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

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