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	hartrees
Energy at 0K	-195.193324
Energy at 298.15K	-195.200714
Nuclear repulsion energy	153.841819

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3151	3127	21.16
2	A	3072	3048	1.43
3	A	3063	3039	11.17
4	A	2936	2914	25.82
5	A	1671	1658	0.73
6	A	1448	1437	4.04
7	A	1422	1411	0.04
8	A	1291	1281	0.01
9	A	1231	1221	0.10
10	A	1057	1049	1.14
11	A	1003	995	8.11
12	A	902	895	29.51
13	A	886	879	3.85
14	A	658	653	6.73
15	A	363	360	0.41
16	A	292	290	0.06
17	A	87	87	0.01
18	A	3151	3127	26.47
19	A	3071	3047	12.59
20	A	3062	3039	34.38
21	A	2976	2953	19.05
22	A	1655	1642	18.18
23	A	1422	1411	1.68
24	A	1300	1290	0.12
25	A	1273	1263	9.29
26	A	1137	1128	2.54
27	A	1004	997	11.84
28	A	936	929	1.94
29	A	901	894	27.68
30	A	876	870	8.64
31	A	595	591	8.65
32	A	443	440	3.11
33	A	103	102	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.667
C2	0.000	1.263	-0.179
C3	0.000	-1.263	-0.179
C4	0.967	2.195	-0.177
C5	-0.967	-2.195	-0.177
H6	-0.889	-0.010	1.325
H7	0.889	0.010	1.325
H8	-0.864	1.384	-0.844
H9	0.864	-1.384	-0.844
H10	0.914	3.082	-0.812
H11	-0.914	-3.082	-0.812
H12	1.848	2.106	0.467
H13	-1.848	-2.106	0.467

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5202	1.5202	2.5423	2.5423	1.1060	1.1060	2.2238	2.2238	3.5387	3.5387	2.8094	2.8094
C2	1.5202		2.5262	1.3428	3.5905	2.1614	2.1502	1.0972	2.8632	2.1319	4.4852	2.1318	3.8971
C3	1.5202	2.5262		3.5905	1.3428	2.1502	2.1614	2.8632	1.0972	4.4852	2.1319	3.8971	2.1318
C4	2.5423	1.3428	3.5905		4.7967	3.2493	2.6524	2.1111	3.6421	1.0929	5.6380	1.0947	5.1808
C5	2.5423	3.5905	1.3428	4.7967		2.6524	3.2493	3.6421	2.1111	5.6380	1.0929	5.1808	1.0947
H6	1.1060	2.1614	2.1502	3.2493	2.6524		1.7779	2.5781	3.1093	4.1685	3.7428	3.5644	2.4603
H7	1.1060	2.1502	2.1614	2.6524	3.2493	1.7779		3.1093	2.5781	3.7428	4.1685	2.4603	3.5644
H8	2.2238	1.0972	2.8632	2.1111	3.6421	2.5781	3.1093		3.2641	2.4590	4.4667	3.0982	3.8564
H9	2.2238	2.8632	1.0972	3.6421	2.1111	3.1093	2.5781	3.2641		4.4667	2.4590	3.8564	3.0982
H10	3.5387	2.1319	4.4852	1.0929	5.6380	4.1685	3.7428	2.4590	4.4667		6.4295	1.8604	6.0157
H11	3.5387	4.4852	2.1319	5.6380	1.0929	3.7428	4.1685	4.4667	2.4590	6.4295		6.0157	1.8604
H12	2.8094	2.1318	3.8971	1.0947	5.1808	3.5644	2.4603	3.0982	3.8564	1.8604	6.0157		5.6047
H13	2.8094	3.8971	2.1318	5.1808	1.0947	2.4603	3.5644	3.8564	3.0982	6.0157	1.8604	5.6047

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	125.127	C1	C2	H8	115.395
C1	C3	C5	125.127	C1	C3	H9	115.395
C2	C1	C3	112.385	C2	C1	H6	109.770
C2	C1	H7	108.899	C2	C4	H10	121.820
C2	C4	H12	121.661	C3	C1	H6	108.899
C3	C1	H7	109.770	C3	C5	H11	121.820
C3	C5	H13	121.661	C4	C2	H8	119.470
C5	C3	H9	119.470	H6	C1	H7	106.972
H10	C4	H12	116.519	H11	C5	H13	116.519

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

using model chemistry: BLYP/6-31G**

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	-0.218
2	C	0.006
3	C	0.006
4	C	-0.211
5	C	-0.211
6	H	0.090
7	H	0.090
8	H	0.067
9	H	0.067
10	H	0.081
11	H	0.081
12	H	0.076
13	H	0.076

	x	y	z
x	8.082	3.151	0.000
y	3.151	10.501	0.000
z	0.000	0.000	5.620

<r²>	161.155
(<r²>)^1/2	12.695

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

using model chemistry: BLYP/6-31G**

States and conformations

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