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	hartrees
Energy at 0K	-194.167308
Energy at 298.15K	-194.174900
HF Energy	-194.167308
Nuclear repulsion energy	155.428002

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3267	3096	13.16
2	A	3206	3039	3.80
3	A	3181	3015	1.16
4	A	3069	2909	16.06
5	A	1754	1662	0.25
6	A	1534	1454	12.42
7	A	1511	1432	0.80
8	A	1368	1296	0.00
9	A	1316	1247	0.00
10	A	1127	1069	0.19
11	A	1057	1002	7.65
12	A	994	942	63.34
13	A	938	889	11.19
14	A	695	659	11.02
15	A	390	370	0.33
16	A	310	294	0.81
17	A	75	71	0.03
18	B	3267	3096	16.92
19	B	3206	3039	9.04
20	B	3181	3015	12.60
21	B	3117	2955	8.45
22	B	1738	1647	19.42
23	B	1509	1431	6.33
24	B	1373	1301	0.52
25	B	1360	1289	1.45
26	B	1204	1142	4.86
27	B	1058	1003	9.47
28	B	991	940	65.13
29	B	978	927	0.80
30	B	929	880	10.81
31	B	621	589	17.67
32	B	475	450	2.30
33	B	88	83	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.678
C2	0.000	1.244	-0.179
C3	0.000	-1.244	-0.179
C4	0.965	2.156	-0.181
C5	-0.965	-2.156	-0.181
H6	-0.887	-0.004	1.326
H7	0.887	0.004	1.326
H8	-0.859	1.359	-0.837
H9	0.859	-1.359	-0.837
H10	0.921	3.031	-0.820
H11	-0.921	-3.031	-0.820
H12	1.837	2.062	0.460
H13	-1.837	-2.062	0.460

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5114	1.5114	2.5133	2.5133	1.0981	1.0981	2.2095	2.2095	3.5042	3.5042	2.7707	2.7707
C2	1.5114		2.4889	1.3273	3.5344	2.1471	2.1428	1.0880	2.8195	2.1095	4.4201	2.1103	3.8365
C3	1.5114	2.4889		3.5344	1.3273	2.1428	2.1471	2.8195	1.0880	4.4201	2.1095	3.8365	2.1103
C4	2.5133	1.3273	3.5344		4.7236	3.2193	2.6283	2.0958	3.5770	1.0844	5.5557	1.0865	5.1045
C5	2.5133	3.5344	1.3273	4.7236		2.6283	3.2193	3.5770	2.0958	5.5557	1.0844	5.1045	1.0865
H6	1.0981	2.1471	2.1428	3.2193	2.6283		1.7737	2.5566	3.0925	4.1329	3.7106	3.5270	2.4271
H7	1.0981	2.1428	2.1471	2.6283	3.2193	1.7737		3.0925	2.5566	3.7106	4.1329	2.4271	3.5270
H8	2.2095	1.0880	2.8195	2.0958	3.5770	2.5566	3.0925		3.2159	2.4421	4.3907	3.0737	3.7875
H9	2.2095	2.8195	1.0880	3.5770	2.0958	3.0925	2.5566	3.2159		4.3907	2.4421	3.7875	3.0737
H10	3.5042	2.1095	4.4201	1.0844	5.5557	4.1329	3.7106	2.4421	4.3907		6.3357	1.8482	5.9319
H11	3.5042	4.4201	2.1095	5.5557	1.0844	3.7106	4.1329	4.3907	2.4421	6.3357		5.9319	1.8482
H12	2.7707	2.1103	3.8365	1.0865	5.1045	3.5270	2.4271	3.0737	3.7875	1.8482	5.9319		5.5241
H13	2.7707	3.8365	2.1103	5.1045	1.0865	2.4271	3.5270	3.7875	3.0737	5.9319	1.8482	5.5241

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	124.468	C1	C2	H8	115.461
C1	C3	C5	124.468	C1	C3	H9	115.461
C2	C1	C3	110.848	C2	C1	H6	109.719
C2	C1	H7	109.382	C2	C4	H10	121.684
C2	C4	H12	121.601	C3	C1	H6	109.382
C3	C1	H7	109.719	C3	C5	H11	121.684
C3	C5	H13	121.601	C4	C2	H8	120.065
C5	C3	H9	120.065	H6	C1	H7	107.735
H10	C4	H12	116.714	H11	C5	H13	116.714

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

using model chemistry: wB97X-D/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	-0.531
2	C	-0.172
3	C	-0.172
4	C	-0.425
5	C	-0.425
6	H	0.229
7	H	0.229
8	H	0.220
9	H	0.220
10	H	0.210
11	H	0.210
12	H	0.203
13	H	0.203

	x	y	z
x	7.578	3.082	0.000
y	3.082	8.907	0.000
z	0.000	0.000	4.811

<r²>	156.638
(<r²>)^1/2	12.516

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

using model chemistry: wB97X-D/3-21G*

States and conformations

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