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	hartrees
Energy at 0K	-32.687574
Energy at 298.15K	-32.694528
HF Energy	-32.044332
Nuclear repulsion energy	82.244824

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3181	3031	13.25
2	A	3162	3013	3.68
3	A	3144	2996	23.68
4	A	3061	2916	10.62
5	A	1540	1467	3.88
6	A	1518	1447	6.60
7	A	1455	1386	1.11
8	A	1439	1371	1.95
9	A	1169	1113	0.03
10	A	1105	1053	2.01
11	A	1074	1024	0.48
12	A	895	852	28.82
13	A	829	790	0.00
14	A	536	511	5.20
15	A	285	272	1.10
16	A	156	149	0.61
17	A	134	128	1.55
18	A	3181	3031	42.04
19	A	3162	3012	2.40
20	A	3144	2996	24.02
21	A	3060	2916	69.23
22	A	2010	1915	3.99
23	A	1532	1459	9.55
24	A	1517	1446	7.26
25	A	1441	1373	5.04
26	A	1322	1259	18.30
27	A	1120	1067	2.71
28	A	1071	1021	2.06
29	A	974	928	9.12
30	A	691	658	21.94
31	A	572	545	13.50
32	A	220	210	1.49
33	A	140	133	0.91

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.451
C2	0.000	1.325	0.446
C3	0.000	-1.325	0.446
C4	-0.893	2.168	-0.448
C5	0.893	-2.168	-0.448
H6	0.677	1.850	1.123
H7	-0.677	-1.850	1.123
H8	-1.538	2.818	0.156
H9	-0.289	2.811	-1.100
H10	-1.525	1.530	-1.072
H11	1.538	-2.818	0.156
H12	0.289	-2.811	-1.100
H13	1.525	-1.530	-1.072

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3251	1.3251	2.5115	2.5115	2.0818	2.0818	3.2238	3.2231	2.6428	3.2238	3.2231	2.6428
C2	1.3251		2.6502	1.5193	3.7151	1.0920	3.3166	2.1627	2.1634	2.1612	4.4288	4.4248	3.5751
C3	1.3251	2.6502		3.7151	1.5193	3.3166	1.0920	4.4288	4.4248	3.5751	2.1627	2.1634	2.1612
C4	2.5115	1.5193	3.7151		4.6904	2.2439	4.3202	1.0963	1.0963	1.0932	5.5802	5.1591	4.4626
C5	2.5115	3.7151	1.5193	4.6904		4.3202	2.2439	5.5802	5.1591	4.4626	1.0963	1.0963	1.0932
H6	2.0818	1.0920	3.3166	2.2439	4.3202		3.9407	2.6033	2.6069	3.1252	4.8445	5.1784	4.1186
H7	2.0818	3.3166	1.0920	4.3202	2.2439	3.9407		4.8445	5.1784	4.1186	2.6033	2.6069	3.1252
H8	3.2238	2.1627	4.4288	1.0963	5.5802	2.6033	4.8445		1.7703	1.7793	6.4205	6.0497	5.4582
H9	3.2231	2.1634	4.4248	1.0963	5.1591	2.6069	5.1784	1.7703		1.7795	6.0497	5.6515	4.7050
H10	2.6428	2.1612	3.5751	1.0932	4.4626	3.1252	4.1186	1.7793	1.7795		5.4582	4.7050	4.3201
H11	3.2238	4.4288	2.1627	5.5802	1.0963	4.8445	2.6033	6.4205	6.0497	5.4582		1.7703	1.7793
H12	3.2231	4.4248	2.1634	5.1591	1.0963	5.1784	2.6069	6.0497	5.6515	4.7050	1.7703		1.7795
H13	2.6428	3.5751	2.1612	4.4626	1.0932	4.1186	3.1252	5.4582	4.7050	4.3201	1.7793	1.7795

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	123.857	C1	C2	H6	118.604
C1	C3	C5	123.857	C1	C3	H7	118.604
C2	C1	C3	179.597	C2	C4	H8	110.509
C2	C4	H9	110.558	C2	C4	H10	110.568
C3	C5	H11	110.509	C3	C5	H12	110.558
C3	C5	H13	110.568	C4	C2	H6	117.539
C5	C3	H7	117.539	H8	C4	H9	107.685
H8	C4	H10	108.714	H9	C4	H10	108.728
H11	C5	H12	107.685	H11	C5	H13	108.714
H12	C5	H13	108.728

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

using model chemistry: MP2/CEP-121G*

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

using model chemistry: MP2/CEP-121G*

States and conformations

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