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	hartrees
Energy at 0K	-33.022902
Energy at 298.15K	-33.030366
Nuclear repulsion energy	84.094428

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3201	3103	27.13
2	A	3122	3027	7.35
3	A	3111	3016	5.86
4	A	3001	2909	31.16
5	A	1685	1634	0.82
6	A	1485	1440	7.08
7	A	1444	1400	0.09
8	A	1306	1266	0.13
9	A	1257	1218	0.02
10	A	1076	1043	3.65
11	A	1018	987	14.95
12	A	924	896	48.57
13	A	902	875	4.88
14	A	667	647	11.47
15	A	367	356	0.49
16	A	297	288	0.11
17	A	90	87	0.01
18	A	3201	3103	33.18
19	A	3121	3026	16.66
20	A	3111	3016	40.30
21	A	3042	2949	21.19
22	A	1671	1620	25.53
23	A	1446	1402	3.11
24	A	1320	1280	1.72
25	A	1294	1254	7.20
26	A	1158	1123	2.82
27	A	1020	989	21.77
28	A	952	923	2.10
29	A	923	895	46.36
30	A	888	861	8.53
31	A	605	587	13.21
32	A	447	434	3.22
33	A	102	99	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.666
C2	0.000	1.262	-0.184
C3	0.000	-1.262	-0.184
C4	0.967	2.194	-0.172
C5	-0.967	-2.194	-0.172
H6	-0.886	-0.009	1.319
H7	0.886	0.009	1.319
H8	-0.856	1.386	-0.853
H9	0.856	-1.386	-0.853
H10	0.916	3.078	-0.806
H11	-0.916	-3.078	-0.806
H12	1.839	2.105	0.478
H13	-1.839	-2.105	0.478

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5218	1.5218	2.5399	2.5399	1.1005	1.1005	2.2271	2.2271	3.5329	3.5329	2.8011	2.8011
C2	1.5218		2.5250	1.3428	3.5896	2.1586	2.1480	1.0932	2.8625	2.1267	4.4798	2.1280	3.8932
C3	1.5218	2.5250		3.5896	1.3428	2.1480	2.1586	2.8625	1.0932	4.4798	2.1267	3.8932	2.1280
C4	2.5399	1.3428	3.5896		4.7958	3.2416	2.6463	2.1069	3.6464	1.0893	5.6346	1.0911	5.1744
C5	2.5399	3.5896	1.3428	4.7958		2.6463	3.2416	3.6464	2.1069	5.6346	1.0893	5.1744	1.0911
H6	1.1005	2.1586	2.1480	3.2416	2.6463		1.7720	2.5814	3.1057	4.1584	3.7331	3.5494	2.4507
H7	1.1005	2.1480	2.1586	2.6463	3.2416	1.7720		3.1057	2.5814	3.7331	4.1584	2.4507	3.5494
H8	2.2271	1.0932	2.8625	2.1069	3.6464	2.5814	3.1057		3.2575	2.4504	4.4649	3.0901	3.8630
H9	2.2271	2.8625	1.0932	3.6464	2.1069	3.1057	2.5814	3.2575		4.4649	2.4504	3.8630	3.0901
H10	3.5329	2.1267	4.4798	1.0893	5.6346	4.1584	3.7331	2.4504	4.4649		6.4233	1.8571	6.0083
H11	3.5329	4.4798	2.1267	5.6346	1.0893	3.7331	4.1584	4.4649	2.4504	6.4233		6.0083	1.8571
H12	2.8011	2.1280	3.8932	1.0911	5.1744	3.5494	2.4507	3.0901	3.8630	1.8571	6.0083		5.5895
H13	2.8011	3.8932	2.1280	5.1744	1.0911	2.4507	3.5494	3.8630	3.0901	6.0083	1.8571	5.5895

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	124.792	C1	C2	H8	115.814
C1	C3	C5	124.792	C1	C3	H9	115.814
C2	C1	C3	112.111	C2	C1	H6	109.757
C2	C1	H7	108.929	C2	C4	H10	121.613
C2	C4	H12	121.587	C3	C1	H6	108.929
C3	C1	H7	109.757	C3	C5	H11	121.613
C3	C5	H13	121.587	C4	C2	H8	119.388
C5	C3	H9	119.388	H6	C1	H7	107.236
H10	C4	H12	116.800	H11	C5	H13	116.800

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

using model chemistry: B3LYP/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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Number	Element	Mulliken
1	C	-0.432
2	C	0.046
3	C	0.046
4	C	-0.488
5	C	-0.488
6	H	0.172
7	H	0.172
8	H	0.165
9	H	0.165
10	H	0.158
11	H	0.158
12	H	0.163
13	H	0.163

	x	y	z
x	8.930	3.227	0.000
y	3.227	11.305	0.000
z	0.000	0.000	6.474

<r²>	130.791
(<r²>)^1/2	11.436

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

using model chemistry: B3LYP/CEP-121G*

States and conformations

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