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	hartrees
Energy at 0K	-194.646771
Energy at 298.15K	-194.654327
HF Energy	-193.960902
Nuclear repulsion energy	155.531361

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3337	3125	13.65
2	A	3244	3038	3.48
3	A	3231	3026	5.26
4	A	3107	2910	20.66
5	A	1739	1628	0.45
6	A	1528	1431	4.88
7	A	1493	1398	0.01
8	A	1346	1260	0.02
9	A	1294	1212	0.09
10	A	1107	1037	2.06
11	A	1043	977	13.46
12	A	940	881	6.00
13	A	933	874	30.23
14	A	689	645	7.83
15	A	375	351	0.44
16	A	306	286	0.12
17	A	87	82	0.01
18	A	3337	3125	17.05
19	A	3243	3037	9.40
20	A	3231	3026	20.96
21	A	3165	2964	14.48
22	A	1729	1619	8.79
23	A	1498	1403	2.24
24	A	1358	1271	0.13
25	A	1330	1246	4.99
26	A	1204	1128	2.39
27	A	1044	978	16.61
28	A	999	936	1.97
29	A	933	874	31.11
30	A	915	857	5.67
31	A	616	577	9.63
32	A	458	429	2.31
33	A	99	93	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.680
C2	0.000	1.241	-0.170
C3	0.000	-1.241	-0.170
C4	0.989	2.141	-0.190
C5	-0.989	-2.141	-0.190
H6	-0.881	-0.011	1.328
H7	0.881	0.011	1.328
H8	-0.862	1.376	-0.815
H9	0.862	-1.376	-0.815
H10	0.950	3.011	-0.830
H11	-0.950	-3.011	-0.830
H12	1.863	2.030	0.438
H13	-1.863	-2.030	0.438

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5033	1.5033	2.5138	2.5138	1.0936	1.0936	2.2071	2.2071	3.4998	3.4998	2.7660	2.7660
C2	1.5033		2.4811	1.3377	3.5235	2.1411	2.1283	1.0855	2.8297	2.1151	4.4063	2.1127	3.8128
C3	1.5033	2.4811		3.5235	1.3377	2.1283	2.1411	2.8297	1.0855	4.4063	2.1151	3.8128	2.1127
C4	2.5138	1.3377	3.5235		4.7172	3.2298	2.6182	2.0978	3.5750	1.0806	5.5422	1.0823	5.0920
C5	2.5138	3.5235	1.3377	4.7172		2.6182	3.2298	3.5750	2.0978	5.5422	1.0806	5.0920	1.0823
H6	1.0936	2.1411	2.1283	3.2298	2.6182		1.7613	2.5532	3.0812	4.1402	3.6964	3.5335	2.4154
H7	1.0936	2.1283	2.1411	2.6182	3.2298	1.7613		3.0812	2.5532	3.6964	4.1402	2.4154	3.5335
H8	2.2071	1.0855	2.8297	2.0978	3.5750	2.5532	3.0812		3.2475	2.4402	4.3882	3.0697	3.7652
H9	2.2071	2.8297	1.0855	3.5750	2.0978	3.0812	2.5532	3.2475		4.3882	2.4402	3.7652	3.0697
H10	3.4998	2.1151	4.4063	1.0806	5.5422	4.1402	3.6964	2.4402	4.3882		6.3147	1.8452	5.9105
H11	3.4998	4.4063	2.1151	5.5422	1.0806	3.6964	4.1402	4.3882	2.4402	6.3147		5.9105	1.8452
H12	2.7660	2.1127	3.8128	1.0823	5.0920	3.5335	2.4154	3.0697	3.7652	1.8452	5.9105		5.5108
H13	2.7660	3.8128	2.1127	5.0920	1.0823	2.4154	3.5335	3.7652	3.0697	5.9105	1.8452	5.5108

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	124.363	C1	C2	H8	116.054
C1	C3	C5	124.363	C1	C3	H9	116.054
C2	C1	C3	111.222	C2	C1	H6	110.071
C2	C1	H7	109.061	C2	C4	H10	121.632
C2	C4	H12	121.260	C3	C1	H6	109.061
C3	C1	H7	110.071	C3	C5	H11	121.632
C3	C5	H13	121.260	C4	C2	H8	119.567
C5	C3	H9	119.567	H6	C1	H7	107.273
H10	C4	H12	117.108	H11	C5	H13	117.108

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

using model chemistry: MP2/6-31G**

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	-0.275
2	C	-0.089
3	C	-0.089
4	C	-0.289
5	C	-0.289
6	H	0.130
7	H	0.130
8	H	0.137
9	H	0.137
10	H	0.128
11	H	0.128
12	H	0.121
13	H	0.121

	x	y	z
x	7.644	2.703	0.000
y	2.703	9.091	0.000
z	0.000	0.000	5.298

<r²>	157.164
(<r²>)^1/2	12.537

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

using model chemistry: MP2/6-31G**

States and conformations

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