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	hartrees
Energy at 0K	-194.672022
Energy at 298.15K	-194.679587
HF Energy	-193.961076
Nuclear repulsion energy	155.703210

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3341	3122	13.43
2	A	3246	3033	3.19
3	A	3234	3022	5.48
4	A	3110	2906	20.42
5	A	1742	1628	0.45
6	A	1531	1430	5.01
7	A	1496	1398	0.00
8	A	1347	1259	0.02
9	A	1296	1211	0.08
10	A	1109	1037	2.03
11	A	1046	977	13.22
12	A	942	880	6.16
13	A	937	876	30.33
14	A	691	646	7.86
15	A	376	351	0.43
16	A	307	286	0.11
17	A	87	81	0.01
18	A	3341	3122	16.73
19	A	3246	3033	9.07
20	A	3234	3022	21.02
21	A	3169	2961	14.19
22	A	1733	1619	9.00
23	A	1501	1402	2.31
24	A	1359	1270	0.12
25	A	1333	1245	4.69
26	A	1206	1127	2.44
27	A	1047	978	16.41
28	A	1000	935	2.00
29	A	936	875	31.32
30	A	917	856	5.84
31	A	618	577	9.67
32	A	459	429	2.31
33	A	99	93	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.679
C2	0.000	1.239	-0.169
C3	0.000	-1.239	-0.169
C4	0.988	2.139	-0.191
C5	-0.988	-2.139	-0.191
H6	-0.880	-0.011	1.327
H7	0.880	0.011	1.327
H8	-0.861	1.374	-0.814
H9	0.861	-1.374	-0.814
H10	0.948	3.007	-0.830
H11	-0.948	-3.007	-0.830
H12	1.861	2.028	0.437
H13	-1.861	-2.028	0.437

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5016	1.5016	2.5112	2.5112	1.0925	1.0925	2.2048	2.2048	3.4962	3.4962	2.7633	2.7633
C2	1.5016		2.4777	1.3362	3.5191	2.1388	2.1261	1.0845	2.8259	2.1130	4.4009	2.1104	3.8084
C3	1.5016	2.4777		3.5191	1.3362	2.1261	2.1388	2.8259	1.0845	4.4009	2.1130	3.8084	2.1104
C4	2.5112	1.3362	3.5191		4.7114	3.2266	2.6158	2.0955	3.5701	1.0796	5.5353	1.0812	5.0863
C5	2.5112	3.5191	1.3362	4.7114		2.6158	3.2266	3.5701	2.0955	5.5353	1.0796	5.0863	1.0812
H6	1.0925	2.1388	2.1261	3.2266	2.6158		1.7596	2.5504	3.0781	4.1361	3.6930	3.5303	2.4135
H7	1.0925	2.1261	2.1388	2.6158	3.2266	1.7596		3.0781	2.5504	3.6930	4.1361	2.4135	3.5303
H8	2.2048	1.0845	2.8259	2.0955	3.5701	2.5504	3.0781		3.2433	2.4377	4.3824	3.0666	3.7603
H9	2.2048	2.8259	1.0845	3.5701	2.0955	3.0781	2.5504	3.2433		4.3824	2.4377	3.7603	3.0666
H10	3.4962	2.1130	4.4009	1.0796	5.5353	4.1361	3.6930	2.4377	4.3824		6.3068	1.8433	5.9039
H11	3.4962	4.4009	2.1130	5.5353	1.0796	3.6930	4.1361	4.3824	2.4377	6.3068		5.9039	1.8433
H12	2.7633	2.1104	3.8084	1.0812	5.0863	3.5303	2.4135	3.0666	3.7603	1.8433	5.9039		5.5053
H13	2.7633	3.8084	2.1104	5.0863	1.0812	2.4135	3.5303	3.7603	3.0666	5.9039	1.8433	5.5053

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	124.380	C1	C2	H8	116.046
C1	C3	C5	124.380	C1	C3	H9	116.046
C2	C1	C3	111.183	C2	C1	H6	110.077
C2	C1	H7	109.072	C2	C4	H10	121.643
C2	C4	H12	121.262	C3	C1	H6	109.072
C3	C1	H7	110.077	C3	C5	H11	121.643
C3	C5	H13	121.262	C4	C2	H8	119.558
C5	C3	H9	119.558	H6	C1	H7	107.280
H10	C4	H12	117.095	H11	C5	H13	117.095

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

using model chemistry: MP2=FULL/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	7.628	2.696	0.000
y	2.696	9.066	0.000
z	0.000	0.000	5.287

<r²>	156.837
(<r²>)^1/2	12.523

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

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

States and conformations

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