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	hartrees
Energy at 0K	-195.179410
Energy at 298.15K	-195.186994
HF Energy	-194.908866
Nuclear repulsion energy	155.666482

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3243	3111	12.97
2	A	3162	3034	3.06
3	A	3152	3024	4.23
4	A	3036	2912	19.86
5	A	1708	1639	0.83
6	A	1487	1427	6.49
7	A	1461	1402	0.02
8	A	1329	1275	0.13
9	A	1272	1220	0.05
10	A	1093	1048	3.14
11	A	1037	995	10.70
12	A	955	916	39.93
13	A	922	884	3.69
14	A	686	659	10.40
15	A	374	359	0.50
16	A	303	291	0.12
17	A	90	86	0.01
18	B	3242	3111	16.49
19	B	3161	3033	8.09
20	B	3152	3024	23.32
21	B	3078	2953	13.05
22	B	1694	1626	24.47
23	B	1464	1404	3.99
24	B	1336	1282	0.15
25	B	1313	1259	4.25
26	B	1180	1132	2.98
27	B	1041	998	15.79
28	B	976	937	2.54
29	B	954	915	38.35
30	B	904	867	7.85
31	B	621	596	11.64
32	B	456	437	2.99
33	B	104	100	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.664
C2	0.000	1.245	-0.178
C3	0.000	-1.245	-0.178
C4	0.962	2.161	-0.176
C5	-0.962	-2.161	-0.176
H6	-0.880	-0.009	1.311
H7	0.880	0.009	1.311
H8	-0.855	1.371	-0.833
H9	0.855	-1.371	-0.833
H10	0.912	3.036	-0.807
H11	-0.912	-3.036	-0.807
H12	1.832	2.065	0.461
H13	-1.832	-2.065	0.461

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5028	1.5028	2.5102	2.5102	1.0927	1.0927	2.2023	2.2023	3.4948	3.4948	2.7679	2.7679
C2	1.5028		2.4903	1.3284	3.5393	2.1361	2.1260	1.0844	2.8289	2.1061	4.4222	2.1061	3.8370
C3	1.5028	2.4903		3.5393	1.3284	2.1260	2.1361	2.8289	1.0844	4.4222	2.1061	3.8370	2.1061
C4	2.5102	1.3284	3.5393		4.7309	3.2116	2.6174	2.0874	3.5937	1.0802	5.5604	1.0821	5.1062
C5	2.5102	3.5393	1.3284	4.7309		2.6174	3.2116	3.5937	2.0874	5.5604	1.0802	5.1062	1.0821
H6	1.0927	2.1361	2.1260	3.2116	2.6174		1.7606	2.5498	3.0762	4.1195	3.6951	3.5182	2.4201
H7	1.0927	2.1260	2.1361	2.6174	3.2116	1.7606		3.0762	2.5498	3.6951	4.1195	2.4201	3.5182
H8	2.2023	1.0844	2.8289	2.0874	3.5937	2.5498	3.0762		3.2304	2.4280	4.4070	3.0617	3.7996
H9	2.2023	2.8289	1.0844	3.5937	2.0874	3.0762	2.5498	3.2304		4.4070	2.4280	3.7996	3.0617
H10	3.4948	2.1061	4.4222	1.0802	5.5604	4.1195	3.6951	2.4280	4.4070		6.3400	1.8431	5.9297
H11	3.4948	4.4222	2.1061	5.5604	1.0802	3.6951	4.1195	4.4070	2.4280	6.3400		5.9297	1.8431
H12	2.7679	2.1061	3.8370	1.0821	5.1062	3.5182	2.4201	3.0617	3.7996	1.8431	5.9297		5.5210
H13	2.7679	3.8370	2.1061	5.1062	1.0821	2.4201	3.5182	3.7996	3.0617	5.9297	1.8431	5.5210

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	124.788	C1	C2	H8	115.752
C1	C3	C5	124.788	C1	C3	H9	115.752
C2	C1	C3	111.901	C2	C1	H6	109.770
C2	C1	H7	108.972	C2	C4	H10	121.611
C2	C4	H12	121.445	C3	C1	H6	108.972
C3	C1	H7	109.770	C3	C5	H11	121.611
C3	C5	H13	121.445	C4	C2	H8	119.455
C5	C3	H9	119.455	H6	C1	H7	107.347
H10	C4	H12	116.944	H11	C5	H13	116.944

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

using model chemistry: B2PLYP/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	-0.143
2	C	-0.097
3	C	-0.097
4	C	-0.313
5	C	-0.313
6	H	0.102
7	H	0.102
8	H	0.133
9	H	0.133
10	H	0.127
11	H	0.127
12	H	0.120
13	H	0.120

	x	y	z
x	8.845	2.832	0.000
y	2.832	11.046	0.000
z	0.000	0.000	6.699

<r²>	157.890
(<r²>)^1/2	12.565

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

using model chemistry: B2PLYP/cc-pVTZ

States and conformations

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