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	hartrees
Energy at 0K	-195.088591
Energy at 298.15K	-195.096006
Nuclear repulsion energy	154.878378

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3147	3126	14.02
2	A	3065	3044	1.86
3	A	3058	3037	6.63
4	A	2941	2921	18.94
5	A	1663	1652	1.12
6	A	1418	1408	7.28
7	A	1397	1387	0.20
8	A	1278	1270	0.19
9	A	1219	1211	0.09
10	A	1051	1044	1.78
11	A	997	990	9.89
12	A	908	902	35.12
13	A	888	881	5.94
14	A	665	660	10.58
15	A	362	360	0.47
16	A	292	290	0.12
17	A	86	85	0.01
18	A	3147	3126	17.86
19	A	3065	3044	7.93
20	A	3058	3037	27.01
21	A	2983	2962	12.00
22	A	1646	1635	30.78
23	A	1400	1390	3.85
24	A	1284	1275	0.63
25	A	1253	1244	2.74
26	A	1134	1126	3.89
27	A	999	992	15.12
28	A	946	940	3.11
29	A	907	900	36.08
30	A	866	860	10.68
31	A	597	593	12.24
32	A	440	437	3.23
33	A	103	102	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.664
C2	0.000	1.250	-0.177
C3	0.000	-1.250	-0.177
C4	0.964	2.173	-0.177
C5	-0.964	-2.173	-0.177
H6	-0.888	-0.010	1.318
H7	0.888	0.010	1.318
H8	-0.863	1.374	-0.839
H9	0.863	-1.374	-0.839
H10	0.912	3.057	-0.814
H11	-0.912	-3.057	-0.814
H12	1.843	2.080	0.466
H13	-1.843	-2.080	0.466

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5068	1.5068	2.5222	2.5222	1.1032	1.1032	2.2116	2.2116	3.5159	3.5159	2.7855	2.7855
C2	1.5068		2.5007	1.3350	3.5570	2.1479	2.1357	1.0950	2.8405	2.1218	4.4487	2.1206	3.8597
C3	1.5068	2.5007		3.5570	1.3350	2.1357	2.1479	2.8405	1.0950	4.4487	2.1218	3.8597	2.1206
C4	2.5222	1.3350	3.5570		4.7556	3.2307	2.6305	2.1021	3.6096	1.0906	5.5933	1.0927	5.1363
C5	2.5222	3.5570	1.3350	4.7556		2.6305	3.2307	3.6096	2.1021	5.5933	1.0906	5.1363	1.0927
H6	1.1032	2.1479	2.1357	3.2307	2.6305		1.7765	2.5632	3.0951	4.1469	3.7186	3.5428	2.4326
H7	1.1032	2.1357	2.1479	2.6305	3.2307	1.7765		3.0951	2.5632	3.7186	4.1469	2.4326	3.5428
H8	2.2116	1.0950	2.8405	2.1021	3.6096	2.5632	3.0951		3.2445	2.4467	4.4309	3.0862	3.8193
H9	2.2116	2.8405	1.0950	3.6096	2.1021	3.0951	2.5632	3.2445		4.4309	2.4467	3.8193	3.0862
H10	3.5159	2.1218	4.4487	1.0906	5.5933	4.1469	3.7186	2.4467	4.4309		6.3804	1.8604	5.9676
H11	3.5159	4.4487	2.1218	5.5933	1.0906	3.7186	4.1469	4.4309	2.4467	6.3804		5.9676	1.8604
H12	2.7855	2.1206	3.8597	1.0927	5.1363	3.5428	2.4326	3.0862	3.8193	1.8604	5.9676		5.5569
H13	2.7855	3.8597	2.1206	5.1363	1.0927	2.4326	3.5428	3.8193	3.0862	5.9676	1.8604	5.5569

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	125.018	C1	C2	H8	115.524
C1	C3	C5	125.018	C1	C3	H9	115.524
C2	C1	C3	112.159	C2	C1	H6	109.804
C2	C1	H7	108.847	C2	C4	H10	121.704
C2	C4	H12	121.408	C3	C1	H6	108.847
C3	C1	H7	109.804	C3	C5	H11	121.704
C3	C5	H13	121.408	C4	C2	H8	119.450
C5	C3	H9	119.450	H6	C1	H7	107.259
H10	C4	H12	116.888	H11	C5	H13	116.888

All results from a given calculation for C₅H₈ (1,4-Pentadiene)

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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Number	Element	Mulliken
1	C	-0.255
2	C	-0.255
3	C	-0.082
4	C	-0.082
5	C	-0.110
6	H	0.109
7	H	0.109
8	H	0.086
9	H	0.086
10	H	0.099
11	H	0.099
12	H	0.097
13	H	0.097

	x	y	z
x	9.138	2.985	0.000
y	2.985	11.806	0.000
z	0.000	0.000	6.988

<r²>	159.331
(<r²>)^1/2	12.623

All results from a given calculation for C5H8 (1,4-Pentadiene)

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

All results from a given calculation for C₅H₈ (1,4-Pentadiene)