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	hartrees
Energy at 0K	-193.966502
Energy at 298.15K	-193.974349
Nuclear repulsion energy	155.523214

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3384	3073	17.69
2	A	3307	3003	3.80
3	A	3290	2987	5.18
4	A	3177	2885	29.90
5	A	1863	1692	0.80
6	A	1580	1434	5.35
7	A	1547	1405	0.02
8	A	1413	1283	0.07
9	A	1356	1231	0.00
10	A	1169	1062	5.91
11	A	1117	1014	6.01
12	A	1057	959	46.74
13	A	979	889	3.00
14	A	730	663	9.46
15	A	399	362	0.50
16	A	320	290	0.12
17	A	97	88	0.00
18	A	3384	3073	22.41
19	A	3306	3002	10.51
20	A	3290	2988	31.59
21	A	3220	2923	18.60
22	A	1854	1684	21.39
23	A	1559	1416	8.16
24	A	1434	1302	3.76
25	A	1400	1272	8.37
26	A	1258	1142	3.26
27	A	1127	1023	12.04
28	A	1056	958	44.20
29	A	1035	939	1.01
30	A	964	875	6.18
31	A	666	604	10.32
32	A	483	438	3.16
33	A	110	100	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.662
C2	0.000	1.252	-0.179
C3	0.000	-1.252	-0.179
C4	0.950	2.172	-0.175
C5	-0.950	-2.172	-0.175
H6	-0.880	-0.003	1.311
H7	0.880	0.003	1.311
H8	-0.857	1.378	-0.835
H9	0.857	-1.378	-0.835
H10	0.890	3.049	-0.806
H11	-0.890	-3.049	-0.806
H12	1.825	2.086	0.462
H13	-1.825	-2.086	0.462

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5084	1.5084	2.5139	2.5139	1.0935	1.0935	2.2080	2.2080	3.4996	3.4996	2.7786	2.7786
C2	1.5084		2.5047	1.3223	3.5535	2.1379	2.1340	1.0867	2.8433	2.1012	4.4374	2.1058	3.8578
C3	1.5084	2.5047		3.5535	1.3223	2.1340	2.1379	2.8433	1.0867	4.4374	2.1012	3.8578	2.1058
C4	2.5139	1.3223	3.5535		4.7411	3.2077	2.6294	2.0813	3.6120	1.0831	5.5719	1.0847	5.1218
C5	2.5139	3.5535	1.3223	4.7411		2.6294	3.2077	3.6120	2.0813	5.5719	1.0831	5.1218	1.0847
H6	1.0935	2.1379	2.1340	3.2077	2.6294		1.7603	2.5526	3.0844	4.1152	3.7097	3.5218	2.4394
H7	1.0935	2.1340	2.1379	2.6294	3.2077	1.7603		3.0844	2.5526	3.7097	4.1152	2.4394	3.5218
H8	2.2080	1.0867	2.8433	2.0813	3.6120	2.5526	3.0844		3.2454	2.4175	4.4278	3.0615	3.8233
H9	2.2080	2.8433	1.0867	3.6120	2.0813	3.0844	2.5526	3.2454		4.4278	2.4175	3.8233	3.0615
H10	3.4996	2.1012	4.4374	1.0831	5.5719	4.1152	3.7097	2.4175	4.4278		6.3532	1.8467	5.9453
H11	3.4996	4.4374	2.1012	5.5719	1.0831	3.7097	4.1152	4.4278	2.4175	6.3532		5.9453	1.8467
H12	2.7786	2.1058	3.8578	1.0847	5.1218	3.5218	2.4394	3.0615	3.8233	1.8467	5.9453		5.5427
H13	2.7786	3.8578	2.1058	5.1218	1.0847	2.4394	3.5218	3.8233	3.0615	5.9453	1.8467	5.5427

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	125.139	C1	C2	H8	115.654
C1	C3	C5	125.139	C1	C3	H9	115.654
C2	C1	C3	112.248	C2	C1	H6	109.471
C2	C1	H7	109.161	C2	C4	H10	121.431
C2	C4	H12	121.739	C3	C1	H6	109.161
C3	C1	H7	109.471	C3	C5	H11	121.431
C3	C5	H13	121.739	C4	C2	H8	119.206
C5	C3	H9	119.206	H6	C1	H7	107.197
H10	C4	H12	116.830	H11	C5	H13	116.830

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

using model chemistry: HF/cc-pVDZ

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	CHELPG
1	C	0.055	-0.422
2	C	-0.147	-0.422
3	C	-0.147	-0.098
4	C	-0.023	-0.098
5	C	-0.023	0.268
6	H	0.036	0.159
7	H	0.036	0.159
8	H	0.027	-0.031
9	H	0.027	-0.031
10	H	0.045	0.090
11	H	0.045	0.090
12	H	0.035	0.168
13	H	0.035	0.168

	x	y	z
x	8.317	3.249	0.000
y	3.249	10.184	0.000
z	0.000	0.000	5.625

<r²>	158.594
(<r²>)^1/2	12.593

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

using model chemistry: HF/cc-pVDZ

States and conformations

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