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	hartrees
Energy at 0K	-32.973518
Energy at 298.15K	-32.981070
Nuclear repulsion energy	83.697316

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3199	3117	34.80
2	A	3111	3032	8.20
3	A	3093	3014	8.11
4	A	2976	2900	35.96
5	A	1674	1631	0.81
6	A	1502	1463	10.66
7	A	1457	1420	0.26
8	A	1318	1284	0.12
9	A	1263	1230	0.00
10	A	1090	1063	1.82
11	A	1028	1002	13.88
12	A	961	937	59.98
13	A	907	884	4.88
14	A	672	655	11.80
15	A	372	362	0.48
16	A	296	289	0.14
17	A	89	87	0.02
18	A	3199	3117	42.26
19	A	3111	3031	18.21
20	A	3093	3014	38.91
21	A	3026	2949	22.40
22	A	1662	1619	29.20
23	A	1457	1420	4.45
24	A	1329	1296	1.89
25	A	1314	1281	2.65
26	A	1173	1143	2.55
27	A	1031	1004	19.55
28	A	965	941	7.32
29	A	961	936	53.15
30	A	907	884	11.41
31	A	615	599	14.55
32	A	451	439	2.92
33	A	100	97	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.654
C2	0.000	1.270	-0.196
C3	0.000	-1.270	-0.196
C4	0.960	2.224	-0.157
C5	-0.960	-2.224	-0.157
H6	-0.886	-0.009	1.309
H7	0.886	0.009	1.309
H8	-0.845	1.382	-0.881
H9	0.845	-1.382	-0.881
H10	0.911	3.111	-0.787
H11	-0.911	-3.111	-0.787
H12	1.819	2.143	0.511
H13	-1.819	-2.143	0.511

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5286	1.5286	2.5546	2.5546	1.1013	1.1013	2.2316	2.2316	3.5471	3.5471	2.8142	2.8142
C2	1.5286		2.5404	1.3539	3.6240	2.1644	2.1542	1.0931	2.8663	2.1367	4.5133	2.1375	3.9312
C3	1.5286	2.5404		3.6240	1.3539	2.1542	2.1644	2.8663	1.0931	4.5133	2.1367	3.9312	2.1375
C4	2.5546	1.3539	3.6240		4.8449	3.2464	2.6574	2.1190	3.6798	1.0886	5.6882	1.0907	5.2188
C5	2.5546	3.6240	1.3539	4.8449		2.6574	3.2464	3.6798	2.1190	5.6882	1.0886	5.2188	1.0907
H6	1.1013	2.1644	2.1542	3.2464	2.6574		1.7713	2.5943	3.1104	4.1650	3.7436	3.5468	2.4622
H7	1.1013	2.1542	2.1644	2.6574	3.2464	1.7713		3.1104	2.5943	3.7436	4.1650	2.4622	3.5468
H8	2.2316	1.0931	2.8663	2.1190	3.6798	2.5943	3.1104		3.2390	2.4655	4.4940	3.0999	3.9124
H9	2.2316	2.8663	1.0931	3.6798	2.1190	3.1104	2.5943	3.2390		4.4940	2.4655	3.9124	3.0999
H10	3.5471	2.1367	4.5133	1.0886	5.6882	4.1650	3.7436	2.4655	4.4940		6.4824	1.8559	6.0605
H11	3.5471	4.5133	2.1367	5.6882	1.0886	3.7436	4.1650	4.4940	2.4655	6.4824		6.0605	1.8559
H12	2.8142	2.1375	3.9312	1.0907	5.2188	3.5468	2.4622	3.0999	3.9124	1.8559	6.0605		5.6211
H13	2.8142	3.9312	2.1375	5.2188	1.0907	2.4622	3.5468	3.9124	3.0999	6.0605	1.8559	5.6211

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	124.703	C1	C2	H8	115.688
C1	C3	C5	124.703	C1	C3	H9	115.688
C2	C1	C3	112.397	C2	C1	H6	109.703
C2	C1	H7	108.914	C2	C4	H10	121.660
C2	C4	H12	121.567	C3	C1	H6	108.914
C3	C1	H7	109.703	C3	C5	H11	121.660
C3	C5	H13	121.567	C4	C2	H8	119.607
C5	C3	H9	119.607	H6	C1	H7	107.066
H10	C4	H12	116.773	H11	C5	H13	116.773

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

using model chemistry: B3LYP/CEP-121G

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	-0.481
2	C	0.120
3	C	0.120
4	C	-0.406
5	C	-0.406
6	H	0.146
7	H	0.146
8	H	0.128
9	H	0.128
10	H	0.122
11	H	0.122
12	H	0.130
13	H	0.130

	x	y	z
x	8.779	3.317	0.000
y	3.317	11.187	0.000
z	0.000	0.000	6.314

<r²>	132.516
(<r²>)^1/2	11.512

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

using model chemistry: B3LYP/CEP-121G

States and conformations

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