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	hartrees
Energy at 0K	-194.110129
Energy at 298.15K	-194.117292
Nuclear repulsion energy	155.072002

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3104	3083	7.97
2	A	3048	3028	31.20
3	A	3044	3024	10.67
4	A	3043	3023	26.61
5	A	3038	3018	13.88
6	A	2983	2963	19.63
7	A	2966	2947	17.96
8	A	2947	2928	30.40
9	A	2004	1990	18.64
10	A	1533	1523	4.79
11	A	1527	1517	6.54
12	A	1508	1498	0.08
13	A	1488	1479	3.08
14	A	1425	1416	5.46
15	A	1383	1374	11.34
16	A	1305	1297	5.54
17	A	1296	1287	0.00
18	A	1143	1136	0.41
19	A	1107	1100	1.82
20	A	1069	1062	3.23
21	A	1039	1032	0.32
22	A	976	970	0.64
23	A	887	881	14.60
24	A	859	854	64.18
25	A	803	798	1.68
26	A	797	791	5.24
27	A	620	616	1.12
28	A	509	505	6.26
29	A	350	347	3.45
30	A	312	310	5.54
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)