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	hartrees
Energy at 0K	-193.994597
Energy at 298.15K	-194.001714
HF Energy	-193.994597
Nuclear repulsion energy	152.305372

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3167	3051	12.41
2	A	3147	3032	1.51
3	A	3114	3000	16.75
4	A	3058	2945	5.30
5	A	1566	1508	2.91
6	A	1550	1493	9.58
7	A	1480	1426	3.35
8	A	1449	1396	3.66
9	A	1194	1150	0.22
10	A	1124	1083	1.38
11	A	1100	1060	0.58
12	A	928	894	32.87
13	A	838	808	0.01
14	A	550	530	2.91
15	A	296	285	1.43
16	A	177	170	0.00
17	A	137	132	2.33
18	B	3168	3051	22.61
19	B	3146	3030	0.73
20	B	3114	3000	16.88
21	B	3057	2945	50.70
22	B	2110	2032	13.04
23	B	1554	1497	10.26
24	B	1549	1492	10.21
25	B	1451	1397	4.96
26	B	1352	1302	12.74
27	B	1123	1082	11.55
28	B	1095	1055	0.16
29	B	974	939	14.33
30	B	732	705	28.87
31	B	583	562	12.41
32	B	225	216	0.93
33	B	159	153	1.72

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.421
C2	0.000	1.306	0.419
C3	0.000	-1.306	0.419
C4	-0.885	2.154	-0.466
C5	0.885	-2.154	-0.466
H6	0.673	1.840	1.090
H7	-0.673	-1.840	1.090
H8	-1.531	2.800	0.141
H9	-0.277	2.804	-1.109
H10	-1.515	1.525	-1.100
H11	1.531	-2.800	0.141
H12	0.277	-2.804	-1.109
H13	1.515	-1.525	-1.100

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3057	1.3057	2.4922	2.4922	2.0705	2.0705	3.2039	3.2065	2.6331	3.2039	3.2065	2.6331
C2	1.3057		2.6114	1.5118	3.6793	1.0907	3.2864	2.1577	2.1579	2.1561	4.3910	4.3933	3.5515
C3	1.3057	2.6114		3.6793	1.5118	3.2864	1.0907	4.3910	4.3933	3.5515	2.1577	2.1579	2.1561
C4	2.4922	1.5118	3.6793		4.6579	2.2242	4.2922	1.0976	1.0975	1.0932	5.5457	5.1332	4.4381
C5	2.4922	3.6793	1.5118	4.6579		4.2922	2.2242	5.5457	5.1332	4.4381	1.0976	1.0975	1.0932
H6	2.0705	1.0907	3.2864	2.2242	4.2922		3.9187	2.5848	2.5827	3.1116	4.8136	5.1539	4.1023
H7	2.0705	3.2864	1.0907	4.2922	2.2242	3.9187		4.8136	5.1539	4.1023	2.5848	2.5827	3.1116
H8	3.2039	2.1577	4.3910	1.0976	5.5457	2.5848	4.8136		1.7713	1.7797	6.3833	6.0203	5.4340
H9	3.2065	2.1579	4.3933	1.0975	5.1332	2.5827	5.1539	1.7713		1.7799	6.0203	5.6354	4.6853
H10	2.6331	2.1561	3.5515	1.0932	4.4381	3.1116	4.1023	1.7797	1.7799		5.4340	4.6853	4.2991
H11	3.2039	4.3910	2.1577	5.5457	1.0976	4.8136	2.5848	6.3833	6.0203	5.4340		1.7713	1.7797
H12	3.2065	4.3933	2.1579	5.1332	1.0975	5.1539	2.5827	6.0203	5.6354	4.6853	1.7713		1.7799
H13	2.6331	3.5515	2.1561	4.4381	1.0932	4.1023	3.1116	5.4340	4.6853	4.2991	1.7797	1.7799

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	124.228	C1	C2	H6	119.266
C1	C3	C5	124.228	C1	C3	H7	119.266
C2	C1	C3	179.784	C2	C4	H8	110.561
C2	C4	H9	110.577	C2	C4	H10	110.692
C3	C5	H11	110.561	C3	C5	H12	110.577
C3	C5	H13	110.692	C4	C2	H6	116.506
C5	C3	H7	116.506	H8	C4	H9	107.592
H8	C4	H10	108.657	H9	C4	H10	108.674
H11	C5	H12	107.592	H11	C5	H13	108.657
H12	C5	H13	108.674

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

using model chemistry: HSEh1PBE/3-21G

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	0.178
2	C	-0.345
3	C	-0.345
4	C	-0.661
5	C	-0.661
6	H	0.232
7	H	0.232
8	H	0.227
9	H	0.226
10	H	0.230
11	H	0.227
12	H	0.226
13	H	0.230

	x	y	z
x	5.253	-0.956	0.000
y	-0.956	12.638	0.000
z	0.000	0.000	5.153

<r²>	170.783
(<r²>)^1/2	13.068

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

using model chemistry: HSEh1PBE/3-21G

States and conformations

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