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	hartrees
Energy at 0K	-193.998559
Energy at 298.15K	-194.006421
Nuclear repulsion energy	155.968110

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3358	3050	21.84
2	A	3288	2987	4.08
3	A	3272	2972	5.43
4	A	3164	2874	30.09
5	A	1851	1682	0.75
6	A	1600	1454	6.10
7	A	1563	1420	0.00
8	A	1422	1292	0.09
9	A	1364	1239	0.01
10	A	1176	1068	7.01
11	A	1124	1021	5.87
12	A	1067	970	57.16
13	A	980	890	3.94
14	A	731	664	10.86
15	A	400	363	0.54
16	A	321	291	0.15
17	A	96	87	0.00
18	A	3358	3050	27.84
19	A	3287	2986	11.34
20	A	3272	2973	35.59
21	A	3200	2907	19.99
22	A	1842	1673	23.93
23	A	1572	1428	7.62
24	A	1441	1309	3.43
25	A	1412	1283	6.70
26	A	1262	1147	2.86
27	A	1135	1031	12.64
28	A	1066	969	54.79
29	A	1030	936	0.99
30	A	969	880	6.06
31	A	670	608	12.21
32	A	484	440	3.04
33	A	109	99	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.664
C2	0.000	1.251	-0.179
C3	0.000	-1.251	-0.179
C4	0.947	2.167	-0.175
C5	-0.947	-2.167	-0.175
H6	-0.876	-0.003	1.308
H7	0.876	0.003	1.308
H8	-0.851	1.374	-0.832
H9	0.851	-1.374	-0.832
H10	0.889	3.039	-0.803
H11	-0.889	-3.039	-0.803
H12	1.815	2.083	0.458
H13	-1.815	-2.083	0.458

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5083	1.5083	2.5092	2.5092	1.0872	1.0872	2.2021	2.2021	3.4892	3.4892	2.7704	2.7704
C2	1.5083		2.5020	1.3177	3.5468	2.1332	2.1297	1.0797	2.8357	2.0917	4.4249	2.0960	3.8490
C3	1.5083	2.5020		3.5468	1.3177	2.1297	2.1332	2.8357	1.0797	4.4249	2.0917	3.8490	2.0960
C4	2.5092	1.3177	3.5468		4.7299	3.1985	2.6243	2.0722	3.6028	1.0761	5.5555	1.0778	5.1080
C5	2.5092	3.5468	1.3177	4.7299		2.6243	3.1985	3.6028	2.0722	5.5555	1.0761	5.1080	1.0778
H6	1.0872	2.1332	2.1297	3.1985	2.6243		1.7512	2.5451	3.0726	4.1015	3.6976	3.5090	2.4352
H7	1.0872	2.1297	2.1332	2.6243	3.1985	1.7512		3.0726	2.5451	3.6976	4.1015	2.4352	3.5090
H8	2.2021	1.0797	2.8357	2.0722	3.6028	2.5451	3.0726		3.2322	2.4078	4.4128	3.0456	3.8138
H9	2.2021	2.8357	1.0797	3.6028	2.0722	3.0726	2.5451	3.2322		4.4128	2.4078	3.8138	3.0456
H10	3.4892	2.0917	4.4249	1.0761	5.5555	4.1015	3.6976	2.4078	4.4128		6.3317	1.8341	5.9271
H11	3.4892	4.4249	2.0917	5.5555	1.0761	3.6976	4.1015	4.4128	2.4078	6.3317		5.9271	1.8341
H12	2.7704	2.0960	3.8490	1.0778	5.1080	3.5090	2.4352	3.0456	3.8138	1.8341	5.9271		5.5255
H13	2.7704	3.8490	2.0960	5.1080	1.0778	2.4352	3.5090	3.8138	3.0456	5.9271	1.8341	5.5255

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	125.085	C1	C2	H8	115.627
C1	C3	C5	125.085	C1	C3	H9	115.627
C2	C1	C3	112.072	C2	C1	H6	109.479
C2	C1	H7	109.199	C2	C4	H10	121.477
C2	C4	H12	121.767	C3	C1	H6	109.199
C3	C1	H7	109.479	C3	C5	H11	121.477
C3	C5	H13	121.767	C4	C2	H8	119.286
C5	C3	H9	119.286	H6	C1	H7	107.296
H10	C4	H12	116.756	H11	C5	H13	116.756

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

using model chemistry: HF/6-311G**

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	-0.137
2	C	-0.162
3	C	-0.162
4	C	-0.185
5	C	-0.185
6	H	0.109
7	H	0.109
8	H	0.101
9	H	0.101
10	H	0.108
11	H	0.108
12	H	0.098
13	H	0.098

	x	y	z
x	8.418	3.175	0.000
y	3.175	10.319	0.000
z	0.000	0.000	5.852

<r²>	157.904
(<r²>)^1/2	12.566

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

using model chemistry: HF/6-311G**

States and conformations

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