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	hartrees
Energy at 0K	-195.249925
Energy at 298.15K	-195.257039
Nuclear repulsion energy	151.538846

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3142	3023	26.91
2	A	3126	3007	1.30
3	A	3087	2969	30.15
4	A	3032	2917	9.04
5	A	1549	1490	2.88
6	A	1531	1473	7.20
7	A	1478	1422	0.84
8	A	1452	1397	2.06
9	A	1199	1153	0.06
10	A	1123	1080	1.62
11	A	1094	1052	0.01
12	A	930	895	25.33
13	A	836	804	0.00
14	A	551	530	2.93
15	A	303	291	1.18
16	A	171	164	0.01
17	A	141	135	1.76
18	A	3143	3023	52.31
19	A	3124	3005	0.65
20	A	3087	2969	29.91
21	A	3031	2915	87.60
22	A	2087	2008	10.94
23	A	1538	1480	8.12
24	A	1530	1472	7.52
25	A	1451	1396	4.09
26	A	1358	1306	16.32
27	A	1124	1081	6.28
28	A	1091	1049	0.21
29	A	981	944	13.17
30	A	741	712	20.86
31	A	584	562	11.55
32	A	229	220	0.84
33	A	157	151	1.24

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.415
C2	0.000	1.314	0.413
C3	0.000	-1.314	0.413
C4	-0.877	2.186	-0.460
C5	0.877	-2.186	-0.460
H6	0.675	1.843	1.089
H7	-0.675	-1.843	1.089
H8	-1.515	2.837	0.152
H9	-0.268	2.840	-1.099
H10	-1.522	1.582	-1.104
H11	1.515	-2.837	0.152
H12	0.268	-2.840	-1.099
H13	1.522	-1.582	-1.104

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3140	1.3140	2.5124	2.5124	2.0753	2.0753	3.2271	3.2290	2.6693	3.2271	3.2290	2.6693
C2	1.3140		2.6281	1.5139	3.7124	1.0917	3.2984	2.1642	2.1649	2.1660	4.4268	4.4285	3.6062
C3	1.3140	2.6281		3.7124	1.5139	3.2984	1.0917	4.4268	4.4285	3.6062	2.1642	2.1649	2.1660
C4	2.5124	1.5139	3.7124		4.7103	2.2193	4.3213	1.0982	1.0981	1.0939	5.5969	5.1935	4.5123
C5	2.5124	3.7124	1.5139	4.7103		4.3213	2.2193	5.5969	5.1935	4.5123	1.0982	1.0981	1.0939
H6	2.0753	1.0917	3.2984	2.2193	4.3213		3.9255	2.5813	2.5826	3.1154	4.8465	5.1846	4.1541
H7	2.0753	3.2984	1.0917	4.3213	2.2193	3.9255		4.8465	5.1846	4.1541	2.5813	2.5826	3.1154
H8	3.2271	2.1642	4.4268	1.0982	5.5969	2.5813	4.8465		1.7662	1.7759	6.4326	6.0800	5.5068
H9	3.2290	2.1649	4.4285	1.0981	5.1935	2.5826	5.1846	1.7662		1.7763	6.0800	5.7042	4.7695
H10	2.6693	2.1660	3.6062	1.0939	4.5123	3.1154	4.1541	1.7759	1.7763		5.5068	4.7695	4.3897
H11	3.2271	4.4268	2.1642	5.5969	1.0982	4.8465	2.5813	6.4326	6.0800	5.5068		1.7662	1.7759
H12	3.2290	4.4285	2.1649	5.1935	1.0981	5.1846	2.5826	6.0800	5.7042	4.7695	1.7662		1.7763
H13	2.6693	3.6062	2.1660	4.5123	1.0939	4.1541	3.1154	5.5068	4.7695	4.3897	1.7759	1.7763

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	125.206	C1	C2	H6	118.941
C1	C3	C5	125.206	C1	C3	H7	118.941
C2	C1	C3	179.885	C2	C4	H8	110.891
C2	C4	H9	110.950	C2	C4	H10	111.297
C3	C5	H11	110.891	C3	C5	H12	110.950
C3	C5	H13	111.297	C4	C2	H6	115.853
C5	C3	H7	115.853	H8	C4	H9	107.064
H8	C4	H10	108.225	H9	C4	H10	108.258
H11	C5	H12	107.064	H11	C5	H13	108.225
H12	C5	H13	108.258

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

using model chemistry: B3LYP/6-31G

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	0.152
2	C	-0.226
3	C	-0.226
4	C	-0.432
5	C	-0.432
6	H	0.142
7	H	0.142
8	H	0.146
9	H	0.146
10	H	0.149
11	H	0.146
12	H	0.146
13	H	0.149

	x	y	z
x	5.609	-0.945	0.000
y	-0.945	13.275	0.000
z	0.000	0.000	5.514

<r²>	173.560
(<r²>)^1/2	13.174

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

using model chemistry: B3LYP/6-31G

States and conformations

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