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	hartrees
Energy at 0K	-32.956226
Energy at 298.15K	-32.963729
Nuclear repulsion energy	83.260502

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3235	3132	45.09
2	A	3154	3055	7.51
3	A	3134	3035	7.56
4	A	3023	2928	41.27
5	A	1695	1642	0.35
6	A	1490	1443	15.17
7	A	1453	1407	0.02
8	A	1320	1278	0.01
9	A	1262	1222	0.13
10	A	1094	1059	4.02
11	A	1037	1004	20.52
12	A	976	945	88.71
13	A	904	875	5.62
14	A	677	655	14.81
15	A	371	359	0.47
16	A	296	287	0.35
17	A	87	84	0.02
18	A	3234	3132	54.90
19	A	3153	3053	20.43
20	A	3135	3036	42.41
21	A	3074	2977	28.12
22	A	1685	1632	27.30
23	A	1455	1409	7.78
24	A	1332	1290	1.54
25	A	1315	1273	2.83
26	A	1178	1140	2.56
27	A	1040	1007	26.50
28	A	976	945	91.85
29	A	968	938	0.96
30	A	896	868	13.33
31	A	621	601	20.47
32	A	453	439	3.03
33	A	97	94	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.649
C2	0.000	1.274	-0.203
C3	0.000	-1.274	-0.203
C4	0.977	2.231	-0.148
C5	-0.977	-2.231	-0.148
H6	-0.890	-0.011	1.306
H7	0.890	0.011	1.306
H8	-0.841	1.393	-0.898
H9	0.841	-1.393	-0.898
H10	0.935	3.126	-0.779
H11	-0.935	-3.126	-0.779
H12	1.834	2.140	0.528
H13	-1.834	-2.140	0.528

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5328	1.5328	2.5624	2.5624	1.1062	1.1062	2.2454	2.2454	3.5616	3.5616	2.8212	2.8212
C2	1.5328		2.5479	1.3685	3.6386	2.1729	2.1596	1.0973	2.8816	2.1530	4.5348	2.1563	3.9439
C3	1.5328	2.5479		3.6386	1.3685	2.1596	2.1729	2.8816	1.0973	4.5348	2.1530	3.9439	2.1563
C4	2.5624	1.3685	3.6386		4.8703	3.2599	2.6546	2.1374	3.7030	1.0961	5.7224	1.0957	5.2406
C5	2.5624	3.6386	1.3685	4.8703		2.6546	3.2599	3.7030	2.1374	5.7224	1.0961	5.2406	1.0957
H6	1.1062	2.1729	2.1596	3.2599	2.6546		1.7803	2.6139	3.1246	4.1857	3.7484	3.5576	2.4553
H7	1.1062	2.1596	2.1729	2.6546	3.2599	1.7803		3.1246	2.6139	3.7484	4.1857	2.4553	3.5576
H8	2.2454	1.0973	2.8816	2.1374	3.7030	2.6139	3.1246		3.2546	2.4839	4.5217	3.1222	3.9375
H9	2.2454	2.8816	1.0973	3.7030	2.1374	3.1246	2.6139	3.2546		4.5217	2.4839	3.9375	3.1222
H10	3.5616	2.1530	4.5348	1.0961	5.7224	4.1857	3.7484	2.4839	4.5217		6.5255	1.8681	6.0916
H11	3.5616	4.5348	2.1530	5.7224	1.0961	3.7484	4.1857	4.5217	2.4839	6.5255		6.0916	1.8681
H12	2.8212	2.1563	3.9439	1.0957	5.2406	3.5576	2.4553	3.1222	3.9375	1.8681	6.0916		5.6373
H13	2.8212	3.9439	2.1563	5.2406	1.0957	2.4553	3.5576	3.9375	3.1222	6.0916	1.8681	5.6373

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	123.962	C1	C2	H8	116.260
C1	C3	C5	123.962	C1	C3	H9	116.260
C2	C1	C3	112.433	C2	C1	H6	109.794
C2	C1	H7	108.762	C2	C4	H10	121.355
C2	C4	H12	121.715	C3	C1	H6	108.762
C3	C1	H7	109.794	C3	C5	H11	121.355
C3	C5	H13	121.715	C4	C2	H8	119.774
C5	C3	H9	119.774	H6	C1	H7	107.157
H10	C4	H12	116.929	H11	C5	H13	116.929

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

using model chemistry: B3LYP/CEP-31G

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	-0.493
2	C	0.021
3	C	0.021
4	C	-0.584
5	C	-0.584
6	H	0.155
7	H	0.155
8	H	0.260
9	H	0.260
10	H	0.172
11	H	0.172
12	H	0.222
13	H	0.222

	x	y	z
x	8.004	3.507	0.000
y	3.507	10.568	0.000
z	0.000	0.000	5.409

<r²>	133.128
(<r²>)^1/2	11.538

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

using model chemistry: B3LYP/CEP-31G

States and conformations

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