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	hartrees
Energy at 0K	-32.962055
Energy at 298.15K	-32.969390
Nuclear repulsion energy	84.226629

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3169	3088	14.70
2	A	3088	3009	19.25
3	A	3083	3004	18.00
4	A	3081	3002	56.04
5	A	3077	2999	55.39
6	A	3003	2927	28.59
7	A	2992	2915	29.11
8	A	2970	2894	57.92
9	A	2008	1957	34.62
10	A	1525	1486	7.00
11	A	1518	1479	9.07
12	A	1512	1474	0.64
13	A	1480	1443	5.45
14	A	1435	1398	6.50
15	A	1385	1350	14.01
16	A	1339	1305	1.74
17	A	1285	1253	0.27
18	A	1153	1124	1.54
19	A	1114	1086	2.90
20	A	1093	1065	2.86
21	A	1044	1017	0.01
22	A	997	971	1.26
23	A	911	888	17.86
24	A	900	877	72.43
25	A	836	815	2.35
26	A	798	778	4.53
27	A	636	620	4.43
28	A	532	519	3.95
29	A	361	352	4.50
30	A	350	341	9.86
31	A	236	230	0.06
32	A	150	146	0.55
33	A	88	85	0.32

Atom	x (Å)	y (Å)	z (Å)
C1	-1.365	0.526	0.001
C2	-1.498	-1.016	-0.000
C3	0.078	1.050	-0.001
C4	1.176	0.305	0.001
C5	2.275	-0.438	0.000
H6	-1.880	0.944	0.881
H7	-1.883	0.945	-0.877
H8	-1.022	-1.453	-0.888
H9	-2.555	-1.311	0.002
H10	-1.018	-1.455	0.884
H11	0.190	2.138	-0.003
H12	2.749	-0.758	-0.928
H13	2.752	-0.755	0.928

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5475	1.5345	2.5500	3.7649	1.1024	1.1024	2.1963	2.1890	2.1964	2.2399	4.4085	4.4100
C2	1.5475		2.5981	2.9821	3.8166	2.1827	2.1828	1.0977	1.0981	1.0977	3.5775	4.3547	4.3577
C3	1.5345	2.5981		1.3270	2.6537	2.1500	2.1500	2.8743	3.5365	2.8739	1.0942	3.3565	3.3579
C4	2.5500	2.9821	1.3270		1.3267	3.2437	3.2463	2.9516	4.0662	2.9480	2.0815	2.1140	2.1141
C5	3.7649	3.8166	2.6537	1.3267		4.4664	4.4692	3.5622	4.9086	3.5577	3.3143	1.0906	1.0906
H6	1.1024	2.1827	2.1500	3.2437	4.4664		1.7578	3.1002	2.5126	2.5493	2.5484	5.2536	4.9341
H7	1.1024	2.1828	2.1500	3.2463	4.4692	1.7578		2.5488	2.5131	3.1004	2.5463	4.9361	5.2571
H8	2.1963	1.0977	2.8743	2.9516	3.5622	3.1002	2.5488		1.7785	1.7717	3.8924	3.8349	4.2459
H9	2.1890	1.0981	3.5365	4.0662	4.9086	2.5126	2.5131	1.7785		1.7785	4.4085	5.4138	5.4162
H10	2.1964	1.0977	2.8739	2.9480	3.5577	2.5493	3.1004	1.7717	1.7785		3.8935	4.2378	3.8344
H11	2.2399	3.5775	1.0942	2.0815	3.3143	2.5484	2.5463	3.8924	4.4085	3.8935		3.9742	3.9757
H12	4.4085	4.3547	3.3565	2.1140	1.0906	5.2536	4.9361	3.8349	5.4138	4.2378	3.9742		1.8562
H13	4.4100	4.3577	3.3579	2.1141	1.0906	4.9341	5.2571	4.2459	5.4162	3.8344	3.9757	1.8562

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H8	111.112	C1	C2	H9	110.514
C1	C2	H10	111.123	C1	C3	C4	125.878
C1	C3	H11	115.867	C2	C1	C3	114.908
C2	C1	H6	109.768	C2	C1	H7	109.774
C3	C1	H6	108.119	C3	C1	H7	108.121
C3	C4	C5	179.866	C4	C3	H11	118.254
C4	C5	H12	121.670	C4	C5	H13	121.682
H6	C1	H7	105.736	H8	C2	H9	108.183
H8	C2	H10	107.601	H9	C2	H10	108.182
H12	C5	H13	116.647

All results from a given calculation for C₅H₈ (1,2-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	-0.248
2	C	-0.472
3	C	-0.276
4	C	0.399
5	C	-0.578
6	H	0.143
7	H	0.143
8	H	0.151
9	H	0.141
10	H	0.151
11	H	0.158
12	H	0.146
13	H	0.145

	x	y	z	Total
	-0.509	0.071	-0.001	0.514
CHELPG
AIM
ESP

	x	y	z
x	12.135	-2.499	-0.004
y	-2.499	8.246	-0.003
z	-0.004	-0.003	6.139

<r²>	122.374
(<r²>)^1/2	11.062

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

using model chemistry: B3LYP/CEP-121G

States and conformations

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