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	hartrees
Energy at 0K	-195.189440
Energy at 298.15K	-195.196938
HF Energy	-195.189440
Nuclear repulsion energy	155.419144

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3270	3097	12.27
2	A	3185	3016	1.07
3	A	3176	3007	8.24
4	A	3069	2906	18.15
5	A	1763	1669	0.51
6	A	1504	1424	6.36
7	A	1466	1388	0.00
8	A	1322	1252	0.03
9	A	1279	1211	0.09
10	A	1098	1040	2.27
11	A	1043	988	6.74
12	A	972	920	42.49
13	A	920	871	3.10
14	A	690	653	8.42
15	A	371	351	0.49
16	A	297	282	0.08
17	A	79	75	0.01
18	A	3270	3097	15.58
19	A	3184	3016	5.69
20	A	3175	3007	21.28
21	A	3115	2950	12.81
22	A	1751	1658	15.94
23	A	1473	1395	3.37
24	A	1345	1274	0.41
25	A	1309	1240	5.07
26	A	1183	1120	3.13
27	A	1048	992	11.55
28	A	986	934	5.05
29	A	970	919	39.16
30	A	898	851	7.66
31	A	623	590	11.04
32	A	456	432	2.61
33	A	95	90	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.666
C2	0.000	1.246	-0.182
C3	0.000	-1.246	-0.182
C4	0.961	2.164	-0.173
C5	-0.961	-2.164	-0.173
H6	-0.884	-0.011	1.316
H7	0.884	0.011	1.316
H8	-0.852	1.361	-0.852
H9	0.852	-1.361	-0.852
H10	0.922	3.041	-0.811
H11	-0.922	-3.041	-0.811
H12	1.826	2.071	0.481
H13	-1.826	-2.071	0.481

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5067	1.5067	2.5116	2.5116	1.0976	1.0976	2.2096	2.2096	3.5037	3.5037	2.7669	2.7669
C2	1.5067		2.4912	1.3293	3.5421	2.1461	2.1328	1.0898	2.8232	2.1137	4.4292	2.1104	3.8434
C3	1.5067	2.4912		3.5421	1.3293	2.1328	2.1461	2.8232	1.0898	4.4292	2.1137	3.8434	2.1104
C4	2.5116	1.3293	3.5421		4.7350	3.2176	2.6179	2.0957	3.5914	1.0854	5.5712	1.0876	5.1113
C5	2.5116	3.5421	1.3293	4.7350		2.6179	3.2176	3.5914	2.0957	5.5712	1.0854	5.1113	1.0876
H6	1.0976	2.1461	2.1328	3.2176	2.6179		1.7686	2.5663	3.0880	4.1353	3.7014	3.5180	2.4134
H7	1.0976	2.1328	2.1461	2.6179	3.2176	1.7686		3.0880	2.5663	3.7014	4.1353	2.4134	3.5180
H8	2.2096	1.0898	2.8232	2.0957	3.5914	2.5663	3.0880		3.2115	2.4428	4.4028	3.0738	3.8088
H9	2.2096	2.8232	1.0898	3.5914	2.0957	3.0880	2.5663	3.2115		4.4028	2.4428	3.8088	3.0738
H10	3.5037	2.1137	4.4292	1.0854	5.5712	4.1353	3.7014	2.4428	4.4028		6.3548	1.8510	5.9453
H11	3.5037	4.4292	2.1137	5.5712	1.0854	3.7014	4.1353	4.4028	2.4428	6.3548		5.9453	1.8510
H12	2.7669	2.1104	3.8434	1.0876	5.1113	3.5180	2.4134	3.0738	3.8088	1.8510	5.9453		5.5214
H13	2.7669	3.8434	2.1104	5.1113	1.0876	2.4134	3.5180	3.8088	3.0738	5.9453	1.8510	5.5214

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	124.537	C1	C2	H8	115.708
C1	C3	C5	124.537	C1	C3	H9	115.708
C2	C1	C3	111.521	C2	C1	H6	109.992
C2	C1	H7	108.944	C2	C4	H10	121.844
C2	C4	H12	121.340	C3	C1	H6	108.944
C3	C1	H7	109.992	C3	C5	H11	121.844
C3	C5	H13	121.340	C4	C2	H8	119.743
C5	C3	H9	119.743	H6	C1	H7	107.357
H10	C4	H12	116.815	H11	C5	H13	116.815

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

using model chemistry: M06-2X/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
1	C	-0.390
2	C	-0.078
3	C	-0.078
4	C	-0.372
5	C	-0.372
6	H	0.169
7	H	0.169
8	H	0.160
9	H	0.160
10	H	0.162
11	H	0.162
12	H	0.154
13	H	0.154

	x	y	z
x	7.844	3.027	0.000
y	3.027	9.704	0.000
z	0.000	0.000	5.416

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: M06-2X/6-31G*

States and conformations

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