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	hartrees
Energy at 0K	-193.972991
Energy at 298.15K	-193.980840
Nuclear repulsion energy	156.082847

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3368	3050	19.87
2	A	3298	2986	3.63
3	A	3282	2972	5.84
4	A	3164	2865	28.63
5	A	1865	1689	0.53
6	A	1600	1449	4.30
7	A	1566	1418	0.01
8	A	1424	1290	0.00
9	A	1362	1233	0.03
10	A	1177	1065	6.18
11	A	1129	1022	3.62
12	A	1073	972	43.15
13	A	978	886	2.57
14	A	733	664	7.91
15	A	399	361	0.56
16	A	318	288	0.06
17	A	96	87	0.00
18	A	3368	3050	24.64
19	A	3297	2985	9.80
20	A	3283	2972	33.15
21	A	3203	2900	19.66
22	A	1855	1680	18.82
23	A	1575	1426	5.73
24	A	1442	1306	3.34
25	A	1412	1279	9.69
26	A	1261	1141	2.70
27	A	1143	1035	9.71
28	A	1072	971	41.36
29	A	1029	932	0.82
30	A	967	876	5.45
31	A	671	607	8.96
32	A	483	437	3.31
33	A	109	99	0.06

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	0.944	2.166	-0.175
C5	-0.944	-2.166	-0.175
H6	-0.876	-0.005	1.309
H7	0.876	0.005	1.309
H8	-0.851	1.370	-0.832
H9	0.851	-1.370	-0.832
H10	0.888	3.037	-0.804
H11	-0.888	-3.037	-0.804
H12	1.812	2.084	0.458
H13	-1.812	-2.084	0.458

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5079	1.5079	2.5073	2.5073	1.0875	1.0875	2.1995	2.1995	3.4880	3.4880	2.7695	2.7695
C2	1.5079		2.5014	1.3151	3.5447	2.1345	2.1285	1.0794	2.8319	2.0905	4.4232	2.0937	3.8483
C3	1.5079	2.5014		3.5447	1.3151	2.1285	2.1345	2.8319	1.0794	4.4232	2.0905	3.8483	2.0937
C4	2.5073	1.3151	3.5447		4.7256	3.1981	2.6222	2.0707	3.5976	1.0758	5.5519	1.0773	5.1050
C5	2.5073	3.5447	1.3151	4.7256		2.6222	3.1981	3.5976	2.0707	5.5519	1.0758	5.1050	1.0773
H6	1.0875	2.1345	2.1285	3.1981	2.6222		1.7512	2.5443	3.0702	4.1021	3.6954	3.5091	2.4338
H7	1.0875	2.1285	2.1345	2.6222	3.1981	1.7512		3.0702	2.5443	3.6954	4.1021	2.4338	3.5091
H8	2.1995	1.0794	2.8319	2.0707	3.5976	2.5443	3.0702		3.2260	2.4091	4.4076	3.0440	3.8102
H9	2.1995	2.8319	1.0794	3.5976	2.0707	3.0702	2.5443	3.2260		4.4076	2.4091	3.8102	3.0440
H10	3.4880	2.0905	4.4232	1.0758	5.5519	4.1021	3.6954	2.4091	4.4076		6.3286	1.8314	5.9252
H11	3.4880	4.4232	2.0905	5.5519	1.0758	3.6954	4.1021	4.4076	2.4091	6.3286		5.9252	1.8314
H12	2.7695	2.0937	3.8483	1.0773	5.1050	3.5091	2.4338	3.0440	3.8102	1.8314	5.9252		5.5236
H13	2.7695	3.8483	2.0937	5.1050	1.0773	2.4338	3.5091	3.8102	3.0440	5.9252	1.8314	5.5236

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	125.152	C1	C2	H8	115.452
C1	C3	C5	125.152	C1	C3	H9	115.452
C2	C1	C3	112.079	C2	C1	H6	109.585
C2	C1	H7	109.113	C2	C4	H10	121.626
C2	C4	H12	121.816	C3	C1	H6	109.113
C3	C1	H7	109.585	C3	C5	H11	121.626
C3	C5	H13	121.816	C4	C2	H8	119.394
C5	C3	H9	119.394	H6	C1	H7	107.246
H10	C4	H12	116.558	H11	C5	H13	116.558

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

using model chemistry: HF/6-31G(2df,p)

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	-0.279
2	C	-0.055
3	C	-0.055
4	C	-0.365
5	C	-0.365
6	H	0.136
7	H	0.136
8	H	0.139
9	H	0.139
10	H	0.145
11	H	0.145
12	H	0.139
13	H	0.139

	x	y	z
x	8.059	3.028	0.000
y	3.028	9.981	0.000
z	0.000	0.000	5.628

<r²>	157.394
(<r²>)^1/2	12.546

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

using model chemistry: HF/6-31G(2df,p)

States and conformations

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