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	hartrees
Energy at 0K	-194.234704
Energy at 298.15K	-194.242281
Nuclear repulsion energy	154.979217

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3230	3107	16.87
2	A	3159	3039	3.96
3	A	3148	3028	2.99
4	A	3035	2920	18.62
5	A	1723	1658	0.25
6	A	1530	1472	9.35
7	A	1506	1449	0.01
8	A	1359	1307	0.00
9	A	1303	1254	0.01
10	A	1114	1072	0.22
11	A	1048	1008	10.08
12	A	974	937	50.14
13	A	923	888	8.40
14	A	685	659	9.39
15	A	381	366	0.37
16	A	313	301	0.45
17	A	84	81	0.03
18	A	3230	3107	21.83
19	A	3159	3039	10.34
20	A	3148	3028	19.67
21	A	3075	2958	10.76
22	A	1705	1640	17.31
23	A	1500	1443	3.47
24	A	1362	1310	0.31
25	A	1347	1296	2.53
26	A	1188	1143	3.48
27	A	1048	1008	12.04
28	A	972	935	49.21
29	A	960	923	2.33
30	A	920	885	10.27
31	A	619	595	15.19
32	A	465	448	2.47
33	A	97	93	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.690
C2	0.000	1.250	-0.172
C3	0.000	-1.250	-0.172
C4	0.978	2.154	-0.193
C5	-0.978	-2.154	-0.193
H6	-0.888	-0.008	1.336
H7	0.888	0.008	1.336
H8	-0.869	1.367	-0.817
H9	0.869	-1.367	-0.817
H10	0.938	3.027	-0.836
H11	-0.938	-3.027	-0.836
H12	1.857	2.055	0.437
H13	-1.857	-2.055	0.437

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5186	1.5186	2.5246	2.5246	1.0984	1.0984	2.2124	2.2124	3.5174	3.5174	2.7816	2.7816
C2	1.5186		2.5005	1.3313	3.5415	2.1557	2.1459	1.0883	2.8321	2.1162	4.4291	2.1140	3.8402
C3	1.5186	2.5005		3.5415	1.3313	2.1459	2.1557	2.8321	1.0883	4.4291	2.1162	3.8402	2.1140
C4	2.5246	1.3313	3.5415		4.7302	3.2395	2.6358	2.1017	3.5771	1.0852	5.5609	1.0868	5.1136
C5	2.5246	3.5415	1.3313	4.7302		2.6358	3.2395	3.5771	2.1017	5.5609	1.0852	5.1136	1.0868
H6	1.0984	2.1557	2.1459	3.2395	2.6358		1.7768	2.5549	3.0932	4.1556	3.7190	3.5504	2.4362
H7	1.0984	2.1459	2.1557	2.6358	3.2395	1.7768		3.0932	2.5549	3.7190	4.1556	2.4362	3.5504
H8	2.2124	1.0883	2.8321	2.1017	3.5771	2.5549	3.0932		3.2392	2.4539	4.3946	3.0787	3.7766
H9	2.2124	2.8321	1.0883	3.5771	2.1017	3.0932	2.5549	3.2392		4.3946	2.4539	3.7766	3.0787
H10	3.5174	2.1162	4.4291	1.0852	5.5609	4.1556	3.7190	2.4539	4.3946		6.3383	1.8468	5.9386
H11	3.5174	4.4291	2.1162	5.5609	1.0852	3.7190	4.1556	4.3946	2.4539	6.3383		5.9386	1.8468
H12	2.7816	2.1140	3.8402	1.0868	5.1136	3.5504	2.4362	3.0787	3.7766	1.8468	5.9386		5.5403
H13	2.7816	3.8402	2.1140	5.1136	1.0868	2.4362	3.5504	3.7766	3.0787	5.9386	1.8468	5.5403

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	124.590	C1	C2	H8	115.135
C1	C3	C5	124.590	C1	C3	H9	115.135
C2	C1	C3	110.835	C2	C1	H6	109.885
C2	C1	H7	109.111	C2	C4	H10	121.938
C2	C4	H12	121.586	C3	C1	H6	109.111
C3	C1	H7	109.885	C3	C5	H11	121.938
C3	C5	H13	121.586	C4	C2	H8	120.262
C5	C3	H9	120.262	H6	C1	H7	107.966
H10	C4	H12	116.476	H11	C5	H13	116.476

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

using model chemistry: B3LYP/3-21G*

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	-0.488
2	C	-0.140
3	C	-0.140
4	C	-0.376
5	C	-0.376
6	H	0.206
7	H	0.206
8	H	0.190
9	H	0.190
10	H	0.185
11	H	0.185
12	H	0.179
13	H	0.179

	x	y	z
x	7.530	3.121	0.000
y	3.121	9.224	0.000
z	0.000	0.000	4.858

<r²>	158.155
(<r²>)^1/2	12.576

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

using model chemistry: B3LYP/3-21G*

States and conformations

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