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	hartrees
Energy at 0K	-195.270076
Energy at 298.15K	-195.277608
Nuclear repulsion energy	153.658646

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3257	3131	29.80
2	A	3163	3041	7.31
3	A	3147	3026	8.60
4	A	3031	2914	30.62
5	A	1702	1636	0.48
6	A	1502	1444	15.08
7	A	1465	1409	0.12
8	A	1324	1273	0.02
9	A	1267	1218	0.04
10	A	1103	1060	0.58
11	A	1043	1003	11.03
12	A	990	952	85.54
13	A	915	879	6.94
14	A	678	652	13.10
15	A	376	361	0.46
16	A	297	285	0.24
17	A	86	83	0.04
18	A	3257	3131	36.31
19	A	3162	3040	16.06
20	A	3147	3025	29.38
21	A	3085	2965	20.57
22	A	1689	1624	35.06
23	A	1467	1410	9.77
24	A	1337	1285	0.74
25	A	1320	1268	1.06
26	A	1182	1137	4.35
27	A	1047	1006	13.18
28	A	991	952	92.73
29	A	977	940	0.44
30	A	913	878	17.20
31	A	622	598	17.79
32	A	454	436	3.14
33	A	100	96	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.649
C2	0.000	1.263	-0.198
C3	0.000	-1.263	-0.198
C4	0.943	2.227	-0.152
C5	-0.943	-2.227	-0.152
H6	-0.886	-0.009	1.302
H7	0.886	0.009	1.302
H8	-0.839	1.366	-0.889
H9	0.839	-1.366	-0.889
H10	0.887	3.111	-0.783
H11	-0.887	-3.111	-0.783
H12	1.798	2.159	0.520
H13	-1.798	-2.159	0.520

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5206	1.5206	2.5477	2.5477	1.1002	1.1002	2.2214	2.2214	3.5377	3.5377	2.8125	2.8125
C2	1.5206		2.5263	1.3494	3.6157	2.1563	2.1462	1.0923	2.8448	2.1316	4.5013	2.1330	3.9316
C3	1.5206	2.5263		3.6157	1.3494	2.1462	2.1563	2.8448	1.0923	4.5013	2.1316	3.9316	2.1330
C4	2.5477	1.3494	3.6157		4.8371	3.2335	2.6529	2.1126	3.6690	1.0878	5.6782	1.0892	5.2155
C5	2.5477	3.6157	1.3494	4.8371		2.6529	3.2335	3.6690	2.1126	5.6782	1.0878	5.2155	1.0892
H6	1.1002	2.1563	2.1462	3.2335	2.6529		1.7712	2.5866	3.1011	4.1497	3.7380	3.5370	2.4632
H7	1.1002	2.1462	2.1563	2.6529	3.2335	1.7712		3.1011	2.5866	3.7380	4.1497	2.4632	3.5370
H8	2.2214	1.0923	2.8448	2.1126	3.6690	2.5866	3.1011		3.2057	2.4569	4.4780	3.0935	3.9149
H9	2.2214	2.8448	1.0923	3.6690	2.1126	3.1011	2.5866	3.2057		4.4780	2.4569	3.9149	3.0935
H10	3.5377	2.1316	4.5013	1.0878	5.6782	4.1497	3.7380	2.4569	4.4780		6.4697	1.8535	6.0561
H11	3.5377	4.5013	2.1316	5.6782	1.0878	3.7380	4.1497	4.4780	2.4569	6.4697		6.0561	1.8535
H12	2.8125	2.1330	3.9316	1.0892	5.2155	3.5370	2.4632	3.0935	3.9149	1.8535	6.0561		5.6190
H13	2.8125	3.9316	2.1330	5.2155	1.0892	2.4632	3.5370	3.9149	3.0935	6.0561	1.8535	5.6190

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	125.064	C1	C2	H8	115.493
C1	C3	C5	125.064	C1	C3	H9	115.493
C2	C1	C3	112.345	C2	C1	H6	109.680
C2	C1	H7	108.898	C2	C4	H10	121.627
C2	C4	H12	121.648	C3	C1	H6	108.898
C3	C1	H7	109.680	C3	C5	H11	121.627
C3	C5	H13	121.648	C4	C2	H8	119.442
C5	C3	H9	119.442	H6	C1	H7	107.207
H10	C4	H12	116.725	H11	C5	H13	116.725

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

using model chemistry: B3LYP/SDD

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	-0.482
2	C	-0.021
3	C	-0.021
4	C	-0.562
5	C	-0.562
6	H	0.189
7	H	0.189
8	H	0.219
9	H	0.219
10	H	0.207
11	H	0.207
12	H	0.210
13	H	0.210

	x	y	z
x	7.680	3.280	0.000
y	3.280	10.148	0.000
z	0.000	0.000	5.418

<r²>	162.468
(<r²>)^1/2	12.746

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

using model chemistry: B3LYP/SDD

States and conformations

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