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	hartrees
Energy at 0K	-195.218308
Energy at 298.15K	-195.225367
Nuclear repulsion energy	152.069234

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3158	3021	16.32
2	A	3137	3001	4.73
3	A	3105	2970	23.02
4	A	3047	2915	7.84
5	A	1537	1471	2.81
6	A	1508	1443	5.97
7	A	1469	1405	0.18
8	A	1426	1364	1.78
9	A	1181	1130	0.07
10	A	1104	1056	1.22
11	A	1065	1019	0.00
12	A	907	868	22.60
13	A	837	800	0.01
14	A	550	526	2.66
15	A	294	281	1.33
16	A	178	170	0.00
17	A	140	134	1.54
18	A	3158	3021	35.73
19	A	3136	3000	4.84
20	A	3105	2971	23.16
21	A	3046	2914	75.09
22	A	2091	2000	11.75
23	A	1517	1451	7.06
24	A	1508	1442	6.40
25	A	1423	1362	4.72
26	A	1327	1269	22.34
27	A	1113	1065	3.02
28	A	1062	1016	0.30
29	A	975	933	15.72
30	A	712	681	18.41
31	A	578	553	11.35
32	A	230	220	0.63
33	A	161	154	1.20

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.413
C2	0.000	1.310	0.412
C3	0.000	-1.310	0.412
C4	-0.873	2.175	-0.459
C5	0.873	-2.175	-0.459
H6	0.679	1.830	1.091
H7	-0.679	-1.830	1.091
H8	-1.511	2.826	0.153
H9	-0.264	2.829	-1.096
H10	-1.516	1.570	-1.103
H11	1.511	-2.826	0.153
H12	0.264	-2.829	-1.096
H13	1.516	-1.570	-1.103

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3096	1.3096	2.5002	2.5002	2.0665	2.0665	3.2151	3.2172	2.6571	3.2151	3.2172	2.6571
C2	1.3096		2.6193	1.5059	3.6960	1.0924	3.2834	2.1561	2.1566	2.1588	4.4106	4.4128	3.5893
C3	1.3096	2.6193		3.6960	1.5059	3.2834	1.0924	4.4106	4.4128	3.5893	2.1561	2.1566	2.1588
C4	2.5002	1.5059	3.6960		4.6868	2.2199	4.2987	1.0977	1.0977	1.0934	5.5735	5.1709	4.4880
C5	2.5002	3.6960	1.5059	4.6868		4.2987	2.2199	5.5735	5.1709	4.4880	1.0977	1.0977	1.0934
H6	2.0665	1.0924	3.2834	2.2199	4.2987		3.9041	2.5821	2.5822	3.1145	4.8221	5.1638	4.1319
H7	2.0665	3.2834	1.0924	4.2987	2.2199	3.9041		4.8221	5.1638	4.1319	2.5821	2.5822	3.1145
H8	3.2151	2.1561	4.4106	1.0977	5.5735	2.5821	4.8221		1.7645	1.7763	6.4091	6.0572	5.4827
H9	3.2172	2.1566	4.4128	1.0977	5.1709	2.5822	5.1638	1.7645		1.7765	6.0572	5.6832	4.7453
H10	2.6571	2.1588	3.5893	1.0934	4.4880	3.1145	4.1319	1.7763	1.7765		5.4827	4.7453	4.3646
H11	3.2151	4.4106	2.1561	5.5735	1.0977	4.8221	2.5821	6.4091	6.0572	5.4827		1.7645	1.7763
H12	3.2172	4.4128	2.1566	5.1709	1.0977	5.1638	2.5822	6.0572	5.6832	4.7453	1.7645		1.7765
H13	2.6571	3.5893	2.1588	4.4880	1.0934	4.1319	3.1145	5.4827	4.7453	4.3646	1.7763	1.7765

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	125.105	C1	C2	H6	118.420
C1	C3	C5	125.105	C1	C3	H7	118.420
C2	C1	C3	179.900	C2	C4	H8	110.842
C2	C4	H9	110.880	C2	C4	H10	111.319
C3	C5	H11	110.842	C3	C5	H12	110.880
C3	C5	H13	111.319	C4	C2	H6	116.475
C5	C3	H7	116.475	H8	C4	H9	106.974
H8	C4	H10	108.327	H9	C4	H10	108.346
H11	C5	H12	106.974	H11	C5	H13	108.327
H12	C5	H13	108.346

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

using model chemistry: B3PW91/6-31G*

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	ESP
1	C	0.298	-0.196
2	C	-0.332	-0.028
3	C	-0.332	-0.019
4	C	-0.536	-0.207
5	C	-0.536	-0.224
6	H	0.176	0.099
7	H	0.176	0.096
8	H	0.179	0.066
9	H	0.179	0.074
10	H	0.185	0.094
11	H	0.179	0.071
12	H	0.179	0.078
13	H	0.185	0.097

	x	y	z	Total
	0.000	0.000	-0.197	0.197
CHELPG
AIM
ESP	0.002	0.007	-0.231	0.231

<r²>	171.989
(<r²>)^1/2	13.114

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

using model chemistry: B3PW91/6-31G*

States and conformations

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