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	hartrees
Energy at 0K	-193.876785
Energy at 298.15K	-193.884696
Nuclear repulsion energy	155.739861

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3403	3073	25.84
2	A	3328	3005	3.58
3	A	3313	2991	8.38
4	A	3176	2867	30.65
5	A	1870	1689	0.34
6	A	1639	1480	9.16
7	A	1607	1451	0.00
8	A	1460	1318	0.00
9	A	1394	1259	0.04
10	A	1212	1094	2.08
11	A	1154	1042	1.05
12	A	1114	1006	82.62
13	A	999	902	4.84
14	A	743	671	10.08
15	A	412	372	0.55
16	A	328	296	0.25
17	A	93	84	0.00
18	A	3403	3073	32.58
19	A	3327	3004	11.04
20	A	3313	2991	36.00
21	A	3215	2903	19.82
22	A	1859	1679	20.79
23	A	1609	1453	4.69
24	A	1476	1333	3.44
25	A	1458	1317	2.46
26	A	1295	1170	2.36
27	A	1164	1051	3.66
28	A	1113	1005	80.62
29	A	1051	949	1.37
30	A	1004	907	6.39
31	A	683	617	14.26
32	A	497	448	2.33
33	A	104	93	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.660
C2	0.000	1.252	-0.183
C3	0.000	-1.252	-0.183
C4	0.946	2.177	-0.170
C5	-0.946	-2.177	-0.170
H6	-0.873	-0.004	1.307
H7	0.873	0.004	1.307
H8	-0.847	1.366	-0.839
H9	0.847	-1.366	-0.839
H10	0.892	3.049	-0.795
H11	-0.892	-3.049	-0.795
H12	1.808	2.100	0.467
H13	-1.808	-2.100	0.467

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5090	1.5090	2.5148	2.5148	1.0867	1.0867	2.1978	2.1978	3.4939	3.4939	2.7780	2.7780
C2	1.5090		2.5035	1.3233	3.5572	2.1348	2.1307	1.0774	2.8288	2.0976	4.4345	2.1003	3.8636
C3	1.5090	2.5035		3.5572	1.3233	2.1307	2.1348	2.8288	1.0774	4.4345	2.0976	3.8636	2.1003
C4	2.5148	1.3233	3.5572		4.7477	3.2009	2.6293	2.0779	3.6076	1.0735	5.5749	1.0752	5.1270
C5	2.5148	3.5572	1.3233	4.7477		2.6293	3.2009	3.6076	2.0779	5.5749	1.0735	5.1270	1.0752
H6	1.0867	2.1348	2.1307	3.2009	2.6293		1.7462	2.5460	3.0692	4.1050	3.7002	3.5100	2.4446
H7	1.0867	2.1307	2.1348	2.6293	3.2009	1.7462		3.0692	2.5460	3.7002	4.1050	2.4446	3.5100
H8	2.1978	1.0774	2.8288	2.0779	3.6076	2.5460	3.0692		3.2149	2.4201	4.4154	3.0484	3.8270
H9	2.1978	2.8288	1.0774	3.6076	2.0779	3.0692	2.5460	3.2149		4.4154	2.4201	3.8270	3.0484
H10	3.4939	2.0976	4.4345	1.0735	5.5749	4.1050	3.7002	2.4201	4.4154		6.3531	1.8251	5.9494
H11	3.4939	4.4345	2.0976	5.5749	1.0735	3.7002	4.1050	4.4154	2.4201	6.3531		5.9494	1.8251
H12	2.7780	2.1003	3.8636	1.0752	5.1270	3.5100	2.4446	3.0484	3.8270	1.8251	5.9494		5.5426
H13	2.7780	3.8636	2.1003	5.1270	1.0752	2.4446	3.5100	3.8270	3.0484	5.9494	1.8251	5.5426

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	125.096	C1	C2	H8	115.359
C1	C3	C5	125.096	C1	C3	H9	115.359
C2	C1	C3	112.101	C2	C1	H6	109.586
C2	C1	H7	109.258	C2	C4	H10	121.788
C2	C4	H12	121.916	C3	C1	H6	109.258
C3	C1	H7	109.586	C3	C5	H11	121.788
C3	C5	H13	121.916	C4	C2	H8	119.543
C5	C3	H9	119.543	H6	C1	H7	106.915
H10	C4	H12	116.296	H11	C5	H13	116.296

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	-0.412	-0.434
2	C	-0.106	-0.434
3	C	-0.106	-0.110
4	C	-0.366	-0.110
5	C	-0.366	0.270
6	H	0.177	0.166
7	H	0.177	0.166
8	H	0.179	-0.028
9	H	0.179	-0.028
10	H	0.163	0.099
11	H	0.163	0.099
12	H	0.158	0.171
13	H	0.158	0.171

	x	y	z
x	7.868	3.437	0.000
y	3.437	9.582	0.000
z	0.000	0.000	4.967

<r²>	158.724
(<r²>)^1/2	12.599

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)