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	hartrees
Energy at 0K	-195.022392
Energy at 298.15K	-195.029298
Nuclear repulsion energy	150.923645

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3076	3058	10.19
2	A	3041	3024	6.55
3	A	3021	3004	16.63
4	A	2960	2943	7.99
5	A	1454	1446	2.63
6	A	1403	1394	5.27
7	A	1381	1373	0.53
8	A	1332	1325	1.11
9	A	1132	1125	0.22
10	A	1046	1040	1.19
11	A	1001	995	0.06
12	A	860	855	19.71
13	A	808	803	0.03
14	A	521	518	2.99
15	A	283	281	1.27
16	A	180	179	0.02
17	A	133	132	1.73
18	A	3076	3058	23.70
19	A	3040	3022	7.49
20	A	3022	3004	16.53
21	A	2959	2942	74.46
22	A	2027	2015	9.16
23	A	1411	1403	8.19
24	A	1402	1394	5.62
25	A	1330	1322	4.45
26	A	1247	1240	22.77
27	A	1068	1062	1.37
28	A	997	991	0.20
29	A	940	934	19.64
30	A	677	673	16.39
31	A	551	547	11.23
32	A	221	220	0.46
33	A	158	157	1.71

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.414
C2	0.000	1.321	0.411
C3	0.000	-1.321	0.411
C4	-0.875	2.190	-0.459
C5	0.875	-2.190	-0.459
H6	0.690	1.843	1.102
H7	-0.690	-1.843	1.102
H8	-1.518	2.852	0.160
H9	-0.259	2.857	-1.101
H10	-1.528	1.583	-1.113
H11	1.518	-2.852	0.160
H12	0.259	-2.857	-1.101
H13	1.528	-1.583	-1.113

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3212	1.3212	2.5149	2.5149	2.0850	2.0850	3.2404	3.2438	2.6783	3.2404	3.2438	2.6783
C2	1.3212		2.6424	1.5093	3.7221	1.1068	3.3116	2.1701	2.1707	2.1745	4.4475	4.4507	3.6186
C3	1.3212	2.6424		3.7221	1.5093	3.3116	1.1068	4.4475	4.4507	3.6186	2.1701	2.1707	2.1745
C4	2.5149	1.5093	3.7221		4.7171	2.2369	4.3293	1.1113	1.1112	1.1065	5.6152	5.2125	4.5211
C5	2.5149	3.7221	1.5093	4.7171		4.3293	2.2369	5.6152	5.2125	4.5211	1.1113	1.1112	1.1065
H6	2.0850	1.1068	3.3116	2.2369	4.3293		3.9362	2.6030	2.6038	3.1455	4.8597	5.2085	4.1655
H7	2.0850	3.3116	1.1068	4.3293	2.2369	3.9362		4.8597	5.2085	4.1655	2.6030	2.6038	3.1455
H8	3.2404	2.1701	4.4475	1.1113	5.6152	2.6030	4.8597		1.7821	1.7979	6.4610	6.1102	5.5288
H9	3.2438	2.1707	4.4507	1.1112	5.2125	2.6038	5.2085	1.7821		1.7981	6.1102	5.7368	4.7859
H10	2.6783	2.1745	3.6186	1.1065	4.5211	3.1455	4.1655	1.7979	1.7981		5.5288	4.7859	4.4006
H11	3.2404	4.4475	2.1701	5.6152	1.1113	4.8597	2.6030	6.4610	6.1102	5.5288		1.7821	1.7979
H12	3.2438	4.4507	2.1707	5.2125	1.1112	5.2085	2.6038	6.1102	5.7368	4.7859	1.7821		1.7981
H13	2.6783	3.6186	2.1745	4.5211	1.1065	4.1655	3.1455	5.5288	4.7859	4.4006	1.7979	1.7981

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	125.237	C1	C2	H6	118.074
C1	C3	C5	125.237	C1	C3	H7	118.074
C2	C1	C3	179.793	C2	C4	H8	110.889
C2	C4	H9	110.944	C2	C4	H10	111.541
C3	C5	H11	110.889	C3	C5	H12	110.944
C3	C5	H13	111.541	C4	C2	H6	116.688
C5	C3	H7	116.688	H8	C4	H9	106.613
H8	C4	H10	108.325	H9	C4	H10	108.350
H11	C5	H12	106.613	H11	C5	H13	108.325
H12	C5	H13	108.350

All results from a given calculation for C₅H₈ (2,3-Pentadiene)

using model chemistry: PBEPBE/cc-pVDZ

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	0.245
2	C	-0.261
3	C	-0.261
4	C	-0.009
5	C	-0.009
6	H	0.024
7	H	0.024
8	H	0.047
9	H	0.047
10	H	0.030
11	H	0.047
12	H	0.047
13	H	0.030

	x	y	z
x	6.487	-1.236	0.000
y	-1.236	14.393	0.000
z	0.000	0.000	6.351

<r²>	174.566
(<r²>)^1/2	13.212

All results from a given calculation for C5H8 (2,3-Pentadiene)

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

All results from a given calculation for C₅H₈ (2,3-Pentadiene)