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	hartrees
Energy at 0K	-194.110129
Energy at 298.15K	-194.117307
Nuclear repulsion energy	155.072002

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3104	3087	7.99
2	A	3048	3031	31.23
3	A	3044	3027	12.02
4	A	3043	3026	25.34
5	A	3038	3021	13.89
6	A	2983	2966	19.58
7	A	2966	2950	17.94
8	A	2947	2931	30.38
9	A	2004	1992	18.62
10	A	1533	1525	4.78
11	A	1527	1519	6.54
12	A	1508	1500	0.08
13	A	1488	1480	3.08
14	A	1425	1417	5.46
15	A	1383	1376	11.34
16	A	1305	1298	5.55
17	A	1296	1288	0.00
18	A	1143	1137	0.41
19	A	1107	1101	1.82
20	A	1069	1063	3.23
21	A	1039	1033	0.32
22	A	976	971	0.64
23	A	887	882	14.60
24	A	859	855	64.16
25	A	803	799	1.68
26	A	797	792	5.24
27	A	620	616	1.12
28	A	509	506	6.26
29	A	350	348	3.45
30	A	312	310	5.55
31	A	237	235	0.09
32	A	148	147	0.25
33	A	87	87	0.21

Atom	x (Å)	y (Å)	z (Å)
C1	1.396	0.512	0.001
C2	1.511	-1.036	-0.001
C3	-0.050	1.031	-0.001
C4	-1.129	0.277	-0.001
C5	-2.211	-0.470	0.001
H6	1.915	0.926	-0.884
H7	1.912	0.924	0.890
H8	1.020	-1.460	0.890
H9	2.570	-1.341	0.001
H10	1.023	-1.458	-0.894
H11	-0.163	2.123	-0.002
H12	-2.687	-0.797	0.931
H13	-2.688	-0.801	-0.928

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5519	1.5362	2.5354	3.7377	1.1070	1.1070	2.1956	2.1940	2.1954	2.2418	4.3871	4.3889
C2	1.5519		2.5900	2.9483	3.7644	2.1894	2.1894	1.1019	1.1024	1.1018	3.5751	4.3069	4.3065
C3	1.5362	2.5900		1.3156	2.6306	2.1575	2.1574	2.8539	3.5346	2.8535	1.0983	3.3408	3.3424
C4	2.5354	2.9483	1.3156		1.3150	3.2353	3.2338	2.9038	4.0376	2.9047	2.0835	2.1099	2.1100
C5	3.7377	3.7644	2.6306	1.3150		4.4449	4.4418	3.4944	4.8597	3.4975	3.3045	1.0954	1.0953
H6	1.1070	2.1894	2.1575	3.2353	4.4449		1.7737	3.1055	2.5206	2.5456	2.5553	5.2389	4.9167
H7	1.1070	2.1894	2.1574	3.2338	4.4418	1.7737		2.5455	2.5208	3.1054	2.5570	4.9105	5.2380
H8	2.1956	1.1019	2.8539	2.9038	3.4944	3.1055	2.5455		1.7909	1.7837	3.8779	3.7665	4.1823
H9	2.1940	1.1024	3.5346	4.0376	4.8597	2.5206	2.5208	1.7909		1.7909	4.4128	5.3667	5.3668
H10	2.1954	1.1018	2.8535	2.9047	3.4975	2.5456	3.1054	1.7837	1.7909		3.8763	4.1872	3.7687
H11	2.2418	3.5751	1.0983	2.0835	3.3045	2.5553	2.5570	3.8779	4.4128	3.8763		3.9711	3.9728
H12	4.3871	4.3069	3.3408	2.1099	1.0954	5.2389	4.9105	3.7665	5.3667	4.1872	3.9711		1.8596
H13	4.3889	4.3065	3.3424	2.1100	1.0953	4.9167	5.2380	4.1823	5.3668	3.7687	3.9728	1.8596

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H8	110.503	C1	C2	H9	110.347
C1	C2	H10	110.490	C1	C3	C4	125.324
C1	C3	H11	115.619	C2	C1	C3	113.997
C2	C1	H6	109.724	C2	C1	H7	109.721
C3	C1	H6	108.325	C3	C1	H7	108.314
C3	C4	C5	179.683	C4	C3	H11	119.057
C4	C5	H12	121.903	C4	C5	H13	121.920
H6	C1	H7	106.475	H8	C2	H9	108.677
H8	C2	H10	108.078	H9	C2	H10	108.679
H12	C5	H13	116.177

All results from a given calculation for C₅H₈ (1,2-Pentadiene)

using model chemistry: BLYP/3-21G

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	-0.382
2	C	-0.520
3	C	-0.295
4	C	0.189
5	C	-0.480
6	H	0.189
7	H	0.189
8	H	0.185
9	H	0.172
10	H	0.185
11	H	0.186
12	H	0.190
13	H	0.190

	x	y	z	Total
	0.402	0.034	0.002	0.403
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	146.901
(<r²>)^1/2	12.120

All results from a given calculation for C5H8 (1,2-Pentadiene)

using model chemistry: BLYP/3-21G

States and conformations

All results from a given calculation for C₅H₈ (1,2-Pentadiene)