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	hartrees
Energy at 0K	-195.143861
Energy at 298.15K	-195.151324
Nuclear repulsion energy	153.336734

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3161	3137	28.75
2	A	3079	3056	0.93
3	A	3068	3044	13.96
4	A	2935	2912	29.73
5	A	1669	1657	0.53
6	A	1482	1470	6.45
7	A	1456	1444	0.16
8	A	1317	1307	0.00
9	A	1253	1244	0.03
10	A	1080	1072	0.43
11	A	1013	1005	10.01
12	A	933	926	43.04
13	A	895	888	4.34
14	A	664	659	7.83
15	A	371	368	0.40
16	A	297	295	0.14
17	A	87	87	0.01
18	A	3160	3136	36.28
19	A	3079	3056	14.70
20	A	3068	3044	38.39
21	A	2974	2952	20.97
22	A	1653	1640	19.31
23	A	1451	1440	1.92
24	A	1322	1312	0.02
25	A	1311	1301	5.39
26	A	1157	1149	2.45
27	A	1013	1005	13.46
28	A	946	938	2.72
29	A	932	925	38.49
30	A	901	894	11.17
31	A	603	599	11.18
32	A	451	448	2.75
33	A	101	100	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.662
C2	0.000	1.269	-0.185
C3	0.000	-1.269	-0.185
C4	0.966	2.209	-0.170
C5	-0.966	-2.209	-0.170
H6	-0.890	-0.010	1.322
H7	0.890	0.010	1.322
H8	-0.862	1.384	-0.856
H9	0.862	-1.384	-0.856
H10	0.918	3.100	-0.802
H11	-0.918	-3.100	-0.802
H12	1.843	2.124	0.482
H13	-1.843	-2.124	0.482

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5258	1.5258	2.5503	2.5503	1.1079	1.1079	2.2279	2.2279	3.5488	3.5488	2.8177	2.8177
C2	1.5258		2.5378	1.3480	3.6095	2.1676	2.1560	1.0981	2.8693	2.1388	4.5065	2.1381	3.9182
C3	1.5258	2.5378		3.6095	1.3480	2.1560	2.1676	2.8693	1.0981	4.5065	2.1388	3.9182	2.1381
C4	2.5503	1.3480	3.6095		4.8217	3.2546	2.6582	2.1195	3.6597	1.0935	5.6683	1.0954	5.2045
C5	2.5503	3.6095	1.3480	4.8217		2.6582	3.2546	3.6597	2.1195	5.6683	1.0935	5.2045	1.0954
H6	1.1079	2.1676	2.1560	3.2546	2.6582		1.7802	2.5857	3.1145	4.1770	3.7494	3.5674	2.4664
H7	1.1079	2.1560	2.1676	2.6582	3.2546	1.7802		3.1145	2.5857	3.7494	4.1770	2.4664	3.5674
H8	2.2279	1.0981	2.8693	2.1195	3.6597	2.5857	3.1145		3.2618	2.4724	4.4850	3.1065	3.8807
H9	2.2279	2.8693	1.0981	3.6597	2.1195	3.1145	2.5857	3.2618		4.4850	2.4724	3.8807	3.1065
H10	3.5488	2.1388	4.5065	1.0935	5.6683	4.1770	3.7494	2.4724	4.4850		6.4656	1.8588	6.0461
H11	3.5488	4.5065	2.1388	5.6683	1.0935	3.7494	4.1770	4.4850	2.4724	6.4656		6.0461	1.8588
H12	2.8177	2.1381	3.9182	1.0954	5.2045	3.5674	2.4664	3.1065	3.8807	1.8588	6.0461		5.6238
H13	2.8177	3.9182	2.1381	5.2045	1.0954	2.4664	3.5674	3.8807	3.1065	6.0461	1.8588	5.6238

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	124.991	C1	C2	H8	115.250
C1	C3	C5	124.991	C1	C3	H9	115.250
C2	C1	C3	112.530	C2	C1	H6	109.757
C2	C1	H7	108.862	C2	C4	H10	121.986
C2	C4	H12	121.763	C3	C1	H6	108.862
C3	C1	H7	109.757	C3	C5	H11	121.986
C3	C5	H13	121.763	C4	C2	H8	119.755
C5	C3	H9	119.755	H6	C1	H7	106.916
H10	C4	H12	116.251	H11	C5	H13	116.251

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	-0.317
2	C	-0.010
3	C	-0.010
4	C	-0.267
5	C	-0.267
6	H	0.124
7	H	0.124
8	H	0.101
9	H	0.101
10	H	0.107
11	H	0.107
12	H	0.104
13	H	0.104

	x	y	z
x	7.913	3.231	0.000
y	3.231	10.255	0.000
z	0.000	0.000	5.371

<r²>	162.506
(<r²>)^1/2	12.748

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)