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	hartrees
Energy at 0K	-32.036458
Energy at 298.15K	-32.044229
Nuclear repulsion energy	84.273660

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3410	3062	39.68
2	A	3353	3011	8.23
3	A	3327	2987	3.86
4	A	3229	2900	44.21
5	A	1861	1671	0.47
6	A	1609	1445	5.63
7	A	1560	1401	0.03
8	A	1418	1273	0.01
9	A	1365	1226	0.12
10	A	1172	1053	13.85
11	A	1116	1002	12.28
12	A	1055	947	63.04
13	A	970	871	3.60
14	A	725	651	13.67
15	A	392	352	0.64
16	A	318	285	0.16
17	A	94	84	0.00
18	A	3409	3062	47.31
19	A	3351	3009	20.86
20	A	3327	2987	55.86
21	A	3275	2941	28.21
22	A	1856	1667	20.61
23	A	1574	1414	6.81
24	A	1444	1296	8.61
25	A	1405	1262	11.24
26	A	1261	1132	2.60
27	A	1129	1013	21.45
28	A	1054	947	65.08
29	A	1031	926	0.83
30	A	949	853	5.49
31	A	663	596	14.24
32	A	478	430	3.11
33	A	104	94	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.659
C2	0.000	1.261	-0.191
C3	0.000	-1.261	-0.191
C4	0.972	2.192	-0.161
C5	-0.972	-2.192	-0.161
H6	-0.880	-0.006	1.304
H7	0.880	0.006	1.304
H8	-0.841	1.391	-0.863
H9	0.841	-1.391	-0.863
H10	0.924	3.073	-0.792
H11	-0.924	-3.073	-0.792
H12	1.832	2.101	0.490
H13	-1.832	-2.101	0.490

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5207	1.5207	2.5345	2.5345	1.0911	1.0911	2.2265	2.2265	3.5212	3.5212	2.7926	2.7926
C2	1.5207		2.5213	1.3466	3.5871	2.1485	2.1412	1.0837	2.8615	2.1206	4.4711	2.1278	3.8884
C3	1.5207	2.5213		3.5871	1.3466	2.1412	2.1485	2.8615	1.0837	4.4711	2.1206	3.8884	2.1278
C4	2.5345	1.3466	3.5871		4.7959	3.2265	2.6335	2.1023	3.6534	1.0837	5.6310	1.0831	5.1688
C5	2.5345	3.5871	1.3466	4.7959		2.6335	3.2265	3.6534	2.1023	5.6310	1.0837	5.1688	1.0831
H6	1.0911	2.1485	2.1412	3.2265	2.6335		1.7599	2.5785	3.0941	4.1382	3.7144	3.5297	2.4406
H7	1.0911	2.1412	2.1485	2.6335	3.2265	1.7599		3.0941	2.5785	3.7144	4.1382	2.4406	3.5297
H8	2.2265	1.0837	2.8615	2.1023	3.6534	2.5785	3.0941		3.2505	2.4387	4.4648	3.0788	3.8734
H9	2.2265	2.8615	1.0837	3.6534	2.1023	3.0941	2.5785	3.2505		4.4648	2.4387	3.8734	3.0788
H10	3.5212	2.1206	4.4711	1.0837	5.6310	4.1382	3.7144	2.4387	4.4648		6.4169	1.8473	6.0001
H11	3.5212	4.4711	2.1206	5.6310	1.0837	3.7144	4.1382	4.4648	2.4387	6.4169		6.0001	1.8473
H12	2.7926	2.1278	3.8884	1.0831	5.1688	3.5297	2.4406	3.0788	3.8734	1.8473	6.0001		5.5750
H13	2.7926	3.8884	2.1278	5.1688	1.0831	2.4406	3.5297	3.8734	3.0788	6.0001	1.8473	5.5750

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	124.127	C1	C2	H8	116.489
C1	C3	C5	124.127	C1	C3	H9	116.489
C2	C1	C3	111.988	C2	C1	H6	109.597
C2	C1	H7	109.024	C2	C4	H10	121.137
C2	C4	H12	121.891	C3	C1	H6	109.024
C3	C1	H7	109.597	C3	C5	H11	121.137
C3	C5	H13	121.891	C4	C2	H8	119.381
C5	C3	H9	119.381	H6	C1	H7	107.507
H10	C4	H12	116.972	H11	C5	H13	116.972

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

using model chemistry: HF/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	-0.324
2	C	-0.035
3	C	-0.035
4	C	-0.551
5	C	-0.551
6	H	0.123
7	H	0.123
8	H	0.249
9	H	0.249
10	H	0.167
11	H	0.167
12	H	0.209
13	H	0.209

	x	y	z
x	8.206	3.512	0.000
y	3.512	10.178	0.000
z	0.000	0.000	5.378

<r²>	130.551
(<r²>)^1/2	11.426

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

using model chemistry: HF/CEP-31G*

States and conformations

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