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	hartrees
Energy at 0K	-195.027133
Energy at 298.15K	-195.034519
Nuclear repulsion energy	154.053523

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3166	3148	12.84
2	A	3075	3057	3.08
3	A	3065	3047	6.10
4	A	2947	2929	20.31
5	A	1674	1664	1.25
6	A	1393	1385	5.47
7	A	1372	1364	0.37
8	A	1264	1257	0.16
9	A	1211	1204	0.13
10	A	1045	1039	1.01
11	A	991	985	8.52
12	A	896	891	25.62
13	A	885	880	7.24
14	A	663	659	8.75
15	A	361	359	0.40
16	A	290	288	0.08
17	A	87	87	0.01
18	A	3166	3148	16.18
19	A	3075	3057	9.43
20	A	3065	3047	24.16
21	A	2996	2979	12.85
22	A	1658	1649	24.73
23	A	1380	1372	3.27
24	A	1274	1267	0.57
25	A	1239	1232	4.77
26	A	1131	1124	4.51
27	A	993	987	12.91
28	A	951	945	2.85
29	A	894	889	28.11
30	A	860	855	10.14
31	A	595	592	9.79
32	A	441	438	3.17
33	A	103	103	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.667
C2	0.000	1.254	-0.176
C3	0.000	-1.254	-0.176
C4	0.972	2.182	-0.179
C5	-0.972	-2.182	-0.179
H6	-0.895	-0.010	1.327
H7	0.895	0.010	1.327
H8	-0.871	1.378	-0.844
H9	0.871	-1.378	-0.844
H10	0.916	3.072	-0.823
H11	-0.916	-3.072	-0.823
H12	1.858	2.086	0.469
H13	-1.858	-2.086	0.469

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5103	1.5103	2.5338	2.5338	1.1128	1.1128	2.2225	2.2225	3.5351	3.5351	2.8007	2.8007
C2	1.5103		2.5073	1.3438	3.5704	2.1580	2.1464	1.1050	2.8517	2.1367	4.4690	2.1359	3.8760
C3	1.5103	2.5073		3.5704	1.3438	2.1464	2.1580	2.8517	1.1050	4.4690	2.1367	3.8760	2.1359
C4	2.5338	1.3438	3.5704		4.7770	3.2495	2.6443	2.1176	3.6231	1.1003	5.6200	1.1026	5.1619
C5	2.5338	3.5704	1.3438	4.7770		2.6443	3.2495	3.6231	2.1176	5.6200	1.1003	5.1619	1.1026
H6	1.1128	2.1580	2.1464	3.2495	2.6443		1.7910	2.5769	3.1155	4.1719	3.7420	3.5653	2.4440
H7	1.1128	2.1464	2.1580	2.6443	3.2495	1.7910		3.1155	2.5769	3.7420	4.1719	2.4440	3.5653
H8	2.2225	1.1050	2.8517	2.1176	3.6231	2.5769	3.1155		3.2611	2.4625	4.4509	3.1105	3.8341
H9	2.2225	2.8517	1.1050	3.6231	2.1176	3.1155	2.5769	3.2611		4.4509	2.4625	3.8341	3.1105
H10	3.5351	2.1367	4.4690	1.1003	5.6200	4.1719	3.7420	2.4625	4.4509		6.4118	1.8792	5.9979
H11	3.5351	4.4690	2.1367	5.6200	1.1003	3.7420	4.1719	4.4509	2.4625	6.4118		5.9979	1.8792
H12	2.8007	2.1359	3.8760	1.1026	5.1619	3.5653	2.4440	3.1105	3.8341	1.8792	5.9979		5.5874
H13	2.8007	3.8760	2.1359	5.1619	1.1026	2.4440	3.5653	3.8341	3.1105	5.9979	1.8792	5.5874

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	125.088	C1	C2	H8	115.514
C1	C3	C5	125.088	C1	C3	H9	115.514
C2	C1	C3	112.209	C2	C1	H6	109.786
C2	C1	H7	108.882	C2	C4	H10	121.584
C2	C4	H12	121.321	C3	C1	H6	108.882
C3	C1	H7	109.786	C3	C5	H11	121.584
C3	C5	H13	121.321	C4	C2	H8	119.388
C5	C3	H9	119.388	H6	C1	H7	107.168
H10	C4	H12	117.094	H11	C5	H13	117.094

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

using model chemistry: PBEPBE/cc-pVDZ

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	0.047
2	C	-0.088
3	C	-0.088
4	C	-0.005
5	C	-0.005
6	H	0.026
7	H	0.026
8	H	-0.002
9	H	-0.002
10	H	0.027
11	H	0.027
12	H	0.018
13	H	0.018

	x	y	z
x	8.580	3.162	0.000
y	3.162	11.035	0.000
z	0.000	0.000	6.125

<r²>	160.418
(<r²>)^1/2	12.666

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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