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	hartrees
Energy at 0K	-195.371478
Energy at 298.15K	-195.378535
HF Energy	-195.371478
Nuclear repulsion energy	152.510488

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3114	3013	15.40
2	A	3098	2997	0.39
3	A	3060	2960	18.79
4	A	3018	2920	7.70
5	A	1513	1464	4.14
6	A	1484	1436	5.36
7	A	1445	1398	0.00
8	A	1409	1363	2.07
9	A	1165	1127	0.00
10	A	1093	1058	2.07
11	A	1062	1028	0.40
12	A	905	876	22.49
13	A	825	798	0.06
14	A	542	525	5.74
15	A	298	288	0.91
16	A	170	164	0.09
17	A	138	134	2.08
18	B	3114	3013	34.07
19	B	3096	2995	0.45
20	B	3060	2960	18.66
21	B	3017	2919	75.22
22	B	2049	1983	17.16
23	B	1493	1445	10.27
24	B	1483	1435	5.76
25	B	1406	1360	5.48
26	B	1315	1272	22.74
27	B	1098	1062	2.39
28	B	1060	1025	1.25
29	B	959	927	14.68
30	B	715	691	15.81
31	B	573	555	14.68
32	B	227	219	1.22
33	B	153	148	1.41

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.413
C2	0.000	1.304	0.412
C3	0.000	-1.304	0.412
C4	-0.875	2.169	-0.460
C5	0.875	-2.169	-0.460
H6	0.675	1.821	1.089
H7	-0.675	-1.821	1.089
H8	-1.511	2.814	0.151
H9	-0.268	2.820	-1.092
H10	-1.513	1.563	-1.100
H11	1.511	-2.814	0.151
H12	0.268	-2.820	-1.092
H13	1.513	-1.563	-1.100

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3037	1.3037	2.4962	2.4962	2.0563	2.0563	3.2046	3.2083	2.6506	3.2046	3.2083	2.6506
C2	1.3037		2.6074	1.5077	3.6855	1.0871	3.2678	2.1521	2.1528	2.1550	4.3937	4.3979	3.5773
C3	1.3037	2.6074		3.6855	1.5077	3.2678	1.0871	4.3937	4.3979	3.5773	2.1521	2.1528	2.1550
C4	2.4962	1.5077	3.6855		4.6773	2.2184	4.2845	1.0923	1.0923	1.0883	5.5580	5.1574	4.4772
C5	2.4962	3.6855	1.5077	4.6773		4.2845	2.2184	5.5580	5.1574	4.4772	1.0923	1.0923	1.0883
H6	2.0563	1.0871	3.2678	2.2184	4.2845		3.8844	2.5776	2.5781	3.1061	4.8022	5.1445	4.1171
H7	2.0563	3.2678	1.0871	4.2845	2.2184	3.8844		4.8022	5.1445	4.1171	2.5776	2.5781	3.1061
H8	3.2046	2.1521	4.3937	1.0923	5.5580	2.5776	4.8022		1.7578	1.7688	6.3876	6.0378	5.4656
H9	3.2083	2.1528	4.3979	1.0923	5.1574	2.5781	5.1445	1.7578		1.7691	6.0378	5.6660	4.7320
H10	2.6506	2.1550	3.5773	1.0883	4.4772	3.1061	4.1171	1.7688	1.7691		5.4656	4.7320	4.3519
H11	3.2046	4.3937	2.1521	5.5580	1.0923	4.8022	2.5776	6.3876	6.0378	5.4656		1.7578	1.7688
H12	3.2083	4.3979	2.1528	5.1574	1.0923	5.1445	2.5781	6.0378	5.6660	4.7320	1.7578		1.7691
H13	2.6506	3.5773	2.1550	4.4772	1.0883	4.1171	3.1061	5.4656	4.7320	4.3519	1.7688	1.7691

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	125.062	C1	C2	H6	118.370
C1	C3	C5	125.062	C1	C3	H7	118.370
C2	C1	C3	179.857	C2	C4	H8	110.720
C2	C4	H9	110.777	C2	C4	H10	111.193
C3	C5	H11	110.720	C3	C5	H12	110.777
C3	C5	H13	111.193	C4	C2	H6	116.567
C5	C3	H7	116.567	H8	C4	H9	107.155
H8	C4	H10	108.419	H9	C4	H10	108.443
H11	C5	H12	107.155	H11	C5	H13	108.419
H12	C5	H13	108.443

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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

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	0.632
2	C	-0.414
3	C	-0.414
4	C	-0.635
5	C	-0.635
6	H	0.168
7	H	0.168
8	H	0.185
9	H	0.197
10	H	0.183
11	H	0.185
12	H	0.197
13	H	0.183

	x	y	z
x	7.927	-1.235	0.000
y	-1.235	15.004	0.000
z	0.000	0.000	7.791

<r²>	171.991
(<r²>)^1/2	13.115

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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

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