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	hartrees
Energy at 0K	-31.974062
Energy at 298.15K	-31.981925
Nuclear repulsion energy	84.443068

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3372	3077	35.32
2	A	3294	3006	8.17
3	A	3266	2981	6.25
4	A	3156	2880	39.99
5	A	1810	1651	0.65
6	A	1627	1484	9.83
7	A	1573	1435	0.10
8	A	1425	1301	0.13
9	A	1369	1249	0.09
10	A	1185	1081	4.29
11	A	1123	1025	5.46
12	A	1085	990	84.18
13	A	981	895	5.55
14	A	728	664	13.16
15	A	400	365	0.62
16	A	315	287	0.19
17	A	92	84	0.01
18	A	3373	3077	42.84
19	A	3293	3005	16.91
20	A	3267	2981	36.24
21	A	3207	2926	23.83
22	A	1802	1645	29.67
23	A	1579	1441	7.83
24	A	1449	1322	7.56
25	A	1424	1300	0.96
26	A	1275	1163	2.15
27	A	1131	1032	9.12
28	A	1084	989	84.51
29	A	1038	947	1.87
30	A	986	900	7.95
31	A	669	610	15.65
32	A	482	440	2.68
33	A	103	94	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.656
C2	0.000	1.261	-0.194
C3	0.000	-1.261	-0.194
C4	0.943	2.210	-0.158
C5	-0.943	-2.210	-0.158
H6	-0.875	-0.004	1.302
H7	0.875	0.004	1.302
H8	-0.834	1.367	-0.872
H9	0.834	-1.367	-0.872
H10	0.889	3.082	-0.786
H11	-0.889	-3.082	-0.786
H12	1.794	2.141	0.501
H13	-1.794	-2.141	0.501

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5209	1.5209	2.5372	2.5372	1.0877	1.0877	2.2137	2.2137	3.5174	3.5174	2.7975	2.7975
C2	1.5209		2.5219	1.3387	3.5971	2.1458	2.1414	1.0799	2.8394	2.1114	4.4727	2.1157	3.9083
C3	1.5209	2.5219		3.5971	1.3387	2.1414	2.1458	2.8394	1.0799	4.4727	2.1114	3.9083	2.1157
C4	2.5372	1.3387	3.5971		4.8060	3.2156	2.6468	2.0926	3.6495	1.0764	5.6357	1.0783	5.1826
C5	2.5372	3.5971	1.3387	4.8060		2.6468	3.2156	3.6495	2.0926	5.6357	1.0764	5.1826	1.0783
H6	1.0877	2.1458	2.1414	3.2156	2.6468		1.7502	2.5708	3.0834	4.1228	3.7203	3.5165	2.4605
H7	1.0877	2.1414	2.1458	2.6468	3.2156	1.7502		3.0834	2.5708	3.7203	4.1228	2.4605	3.5165
H8	2.2137	1.0799	2.8394	2.0926	3.6495	2.5708	3.0834		3.2028	2.4324	4.4507	3.0643	3.8878
H9	2.2137	2.8394	1.0799	3.6495	2.0926	3.0834	2.5708	3.2028		4.4507	2.4324	3.8878	3.0643
H10	3.5174	2.1114	4.4727	1.0764	5.6357	4.1228	3.7203	2.4324	4.4507		6.4159	1.8339	6.0115
H11	3.5174	4.4727	2.1114	5.6357	1.0764	3.7203	4.1228	4.4507	2.4324	6.4159		6.0115	1.8339
H12	2.7975	2.1157	3.9083	1.0783	5.1826	3.5165	2.4605	3.0643	3.8878	1.8339	6.0115		5.5865
H13	2.7975	3.9083	2.1157	5.1826	1.0783	2.4605	3.5165	3.8878	3.0643	6.0115	1.8339	5.5865

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	124.940	C1	C2	H8	115.634
C1	C3	C5	124.940	C1	C3	H9	115.634
C2	C1	C3	112.007	C2	C1	H6	109.565
C2	C1	H7	109.224	C2	C4	H10	121.537
C2	C4	H12	121.797	C3	C1	H6	109.224
C3	C1	H7	109.565	C3	C5	H11	121.537
C3	C5	H13	121.797	C4	C2	H8	119.425
C5	C3	H9	119.425	H6	C1	H7	107.133
H10	C4	H12	116.666	H11	C5	H13	116.666

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

using model chemistry: HF/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	-0.477
2	C	0.074
3	C	0.074
4	C	-0.425
5	C	-0.425
6	H	0.153
7	H	0.153
8	H	0.152
9	H	0.152
10	H	0.136
11	H	0.136
12	H	0.147
13	H	0.147

	x	y	z
x	8.626	3.465	0.000
y	3.465	10.589	0.000
z	0.000	0.000	5.920

<r²>	130.946
(<r²>)^1/2	11.443

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

using model chemistry: HF/CEP-121G

States and conformations

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