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	hartrees
Energy at 0K	-194.124654
Energy at 298.15K	-194.132143
Nuclear repulsion energy	155.189572

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3192	3127	14.25
2	A	3097	3034	1.20
3	A	3087	3024	9.33
4	A	2948	2889	18.70
5	A	1713	1679	0.57
6	A	1448	1419	14.97
7	A	1425	1397	0.23
8	A	1295	1269	0.09
9	A	1245	1219	0.13
10	A	1085	1063	0.05
11	A	1009	989	8.78
12	A	938	919	51.15
13	A	911	892	9.64
14	A	681	667	11.28
15	A	376	368	0.58
16	A	295	289	0.16
17	A	88	86	0.04
18	A	3192	3127	17.51
19	A	3097	3034	5.91
20	A	3087	3024	19.77
21	A	3001	2940	12.45
22	A	1698	1663	24.08
23	A	1429	1400	8.18
24	A	1302	1276	0.77
25	A	1287	1261	1.36
26	A	1172	1148	5.08
27	A	1010	990	13.05
28	A	987	967	6.09
29	A	937	918	52.80
30	A	891	873	17.98
31	A	613	600	15.38
32	A	455	446	2.61
33	A	101	99	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.644
C2	0.000	1.241	-0.190
C3	0.000	-1.241	-0.190
C4	0.954	2.176	-0.157
C5	-0.954	-2.176	-0.157
H6	-0.891	-0.017	1.307
H7	0.891	0.017	1.307
H8	-0.850	1.347	-0.880
H9	0.850	-1.347	-0.880
H10	0.919	3.067	-0.791
H11	-0.919	-3.067	-0.791
H12	1.815	2.084	0.518
H13	-1.815	-2.084	0.518

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.4953	1.4953	2.5072	2.5072	1.1102	1.1102	2.2051	2.2051	3.5090	3.5090	2.7663	2.7663
C2	1.4953		2.4814	1.3361	3.5471	2.1483	2.1290	1.1003	2.8099	2.1311	4.4455	2.1225	3.8534
C3	1.4953	2.4814		3.5471	1.3361	2.1290	2.1483	2.8099	1.1003	4.4455	2.1311	3.8534	2.1225
C4	2.5072	1.3361	3.5471		4.7511	3.2176	2.6093	2.1131	3.5975	1.0945	5.6031	1.0975	5.1250
C5	2.5072	3.5471	1.3361	4.7511		2.6093	3.2176	3.5975	2.1131	5.6031	1.0945	5.1250	1.0975
H6	1.1102	2.1483	2.1290	3.2176	2.6093		1.7821	2.5775	3.0959	4.1456	3.7024	3.5150	2.3980
H7	1.1102	2.1290	2.1483	2.6093	3.2176	1.7821		3.0959	2.5775	3.7024	4.1456	2.3980	3.5150
H8	2.2051	1.1003	2.8099	2.1131	3.5975	2.5775	3.0959		3.1861	2.4693	4.4155	3.0983	3.8284
H9	2.2051	2.8099	1.1003	3.5975	2.1131	3.0959	2.5775	3.1861		4.4155	2.4693	3.8284	3.0983
H10	3.5090	2.1311	4.4455	1.0945	5.6031	4.1456	3.7024	2.4693	4.4155		6.4036	1.8659	5.9767
H11	3.5090	4.4455	2.1311	5.6031	1.0945	3.7024	4.1456	4.4155	2.4693	6.4036		5.9767	1.8659
H12	2.7663	2.1225	3.8534	1.0975	5.1250	3.5150	2.3980	3.0983	3.8284	1.8659	5.9767		5.5268
H13	2.7663	3.8534	2.1225	5.1250	1.0975	2.3980	3.5150	3.8284	3.0983	5.9767	1.8659	5.5268

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	124.529	C1	C2	H8	115.481
C1	C3	C5	124.529	C1	C3	H9	115.481
C2	C1	C3	112.138	C2	C1	H6	110.205
C2	C1	H7	108.695	C2	C4	H10	122.197
C2	C4	H12	121.111	C3	C1	H6	108.695
C3	C1	H7	110.205	C3	C5	H11	122.197
C3	C5	H13	121.111	C4	C2	H8	119.980
C5	C3	H9	119.980	H6	C1	H7	106.764
H10	C4	H12	116.691	H11	C5	H13	116.691

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

using model chemistry: LSDA/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	-0.447
2	C	-0.043
3	C	-0.043
4	C	-0.356
5	C	-0.356
6	H	0.174
7	H	0.174
8	H	0.153
9	H	0.153
10	H	0.151
11	H	0.151
12	H	0.145
13	H	0.145

	x	y	z
x	7.827	3.178	0.000
y	3.178	10.111	0.000
z	0.000	0.000	5.462

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/6-31G

States and conformations

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