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	hartrees
Energy at 0K	-193.962177
Energy at 298.15K	-193.970021
Nuclear repulsion energy	155.950578

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3387	3057	22.96
2	A	3316	2993	4.70
3	A	3300	2978	6.40
4	A	3178	2869	31.50
5	A	1877	1694	0.52
6	A	1609	1452	4.90
7	A	1575	1421	0.00
8	A	1431	1292	0.00
9	A	1370	1236	0.00
10	A	1183	1068	5.88
11	A	1131	1021	5.09
12	A	1074	970	51.07
13	A	986	890	3.04
14	A	734	662	8.51
15	A	401	362	0.55
16	A	320	289	0.10
17	A	95	86	0.00
18	A	3387	3057	28.63
19	A	3314	2992	11.80
20	A	3300	2978	36.75
21	A	3218	2905	21.26
22	A	1868	1686	17.90
23	A	1585	1430	4.99
24	A	1451	1310	3.42
25	A	1419	1281	8.31
26	A	1269	1145	2.70
27	A	1142	1031	11.01
28	A	1074	969	48.79
29	A	1036	935	0.77
30	A	973	878	5.10
31	A	670	605	10.28
32	A	486	438	2.85
33	A	107	97	0.04

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	0.946	2.168	-0.175
C5	-0.946	-2.168	-0.175
H6	-0.875	-0.004	1.310
H7	0.875	0.004	1.310
H8	-0.850	1.372	-0.834
H9	0.850	-1.372	-0.834
H10	0.889	3.039	-0.804
H11	-0.889	-3.039	-0.804
H12	1.814	2.086	0.459
H13	-1.814	-2.086	0.459

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5084	1.5084	2.5098	2.5098	1.0875	1.0875	2.2017	2.2017	3.4900	3.4900	2.7716	2.7716
C2	1.5084		2.5013	1.3180	3.5471	2.1348	2.1299	1.0795	2.8332	2.0925	4.4249	2.0964	3.8508
C3	1.5084	2.5013		3.5471	1.3180	2.1299	2.1348	2.8332	1.0795	4.4249	2.0925	3.8508	2.0964
C4	2.5098	1.3180	3.5471		4.7309	3.2000	2.6250	2.0725	3.6016	1.0759	5.5565	1.0775	5.1101
C5	2.5098	3.5471	1.3180	4.7309		2.6250	3.2000	3.6016	2.0725	5.5565	1.0759	5.1101	1.0775
H6	1.0875	2.1348	2.1299	3.2000	2.6250		1.7504	2.5470	3.0725	4.1037	3.6982	3.5102	2.4366
H7	1.0875	2.1299	2.1348	2.6250	3.2000	1.7504		3.0725	2.5470	3.6982	4.1037	2.4366	3.5102
H8	2.2017	1.0795	2.8332	2.0725	3.6016	2.5470	3.0725		3.2273	2.4094	4.4107	3.0458	3.8149
H9	2.2017	2.8332	1.0795	3.6016	2.0725	3.0725	2.5470	3.2273		4.4107	2.4094	3.8149	3.0458
H10	3.4900	2.0925	4.4249	1.0759	5.5565	4.1037	3.6982	2.4094	4.4107		6.3324	1.8326	5.9298
H11	3.4900	4.4249	2.0925	5.5565	1.0759	3.6982	4.1037	4.4107	2.4094	6.3324		5.9298	1.8326
H12	2.7716	2.0964	3.8508	1.0775	5.1101	3.5102	2.4366	3.0458	3.8149	1.8326	5.9298		5.5281
H13	2.7716	3.8508	2.0964	5.1101	1.0775	2.4366	3.5102	3.8149	3.0458	5.9298	1.8326	5.5281

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	125.107	C1	C2	H8	115.587
C1	C3	C5	125.107	C1	C3	H9	115.587
C2	C1	C3	112.012	C2	C1	H6	109.575
C2	C1	H7	109.192	C2	C4	H10	121.546
C2	C4	H12	121.800	C3	C1	H6	109.192
C3	C1	H7	109.575	C3	C5	H11	121.546
C3	C5	H13	121.800	C4	C2	H8	119.304
C5	C3	H9	119.304	H6	C1	H7	107.175
H10	C4	H12	116.654	H11	C5	H13	116.654

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

using model chemistry: HF/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	CHELPG
1	C	-0.275	-0.431
2	C	-0.086	-0.431
3	C	-0.086	-0.104
4	C	-0.288	-0.104
5	C	-0.288	0.253
6	H	0.131	0.164
7	H	0.131	0.164
8	H	0.135	-0.026
9	H	0.135	-0.026
10	H	0.127	0.098
11	H	0.127	0.098
12	H	0.120	0.172
13	H	0.120	0.172

	x	y	z
x	7.944	3.245	0.000
y	3.245	9.691	0.000
z	0.000	0.000	5.227

<r²>	157.729
(<r²>)^1/2	12.559

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

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

States and conformations

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