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	hartrees
Energy at 0K	-194.644438
Energy at 298.15K
HF Energy	-193.951144
Nuclear repulsion energy	156.582637

Atom	x (Å)	y (Å)	z (Å)
C1	1.390	0.495	-0.000
C2	1.487	-1.024	-0.000
C3	-0.026	1.019	0.000
C4	-1.112	0.272	-0.001
C5	-2.212	-0.453	0.000
H6	1.906	0.901	-0.875
H7	1.906	0.901	0.875
H8	1.003	-1.445	0.881
H9	2.531	-1.337	-0.000
H10	1.002	-1.445	-0.881
H11	-0.144	2.100	0.000
H12	-2.680	-0.767	0.925
H13	-2.682	-0.767	-0.924

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5224	1.5095	2.5117	3.7250	1.0941	1.0941	2.1656	2.1588	2.1656	2.2201	4.3604	4.3618
C2	1.5224		2.5419	2.9042	3.7431	2.1559	2.1558	1.0900	1.0900	1.0900	3.5242	4.2761	4.2778
C3	1.5095	2.5419		1.3177	2.6357	2.1245	2.1244	2.8112	3.4768	2.8110	1.0878	3.3300	3.3311
C4	2.5117	2.9042	1.3177		1.3181	3.2047	3.2051	2.8632	3.9826	2.8623	2.0680	2.0968	2.0970
C5	3.7250	3.7431	2.6357	1.3181		4.4231	4.4232	3.4781	4.8250	3.4774	3.2856	1.0832	1.0832
H6	1.0941	2.1559	2.1245	3.2047	4.4231		1.7497	3.0666	2.4831	2.5142	2.5315	5.2018	4.8822
H7	1.0941	2.1558	2.1244	3.2051	4.4232	1.7497		2.5139	2.4833	3.0666	2.5313	4.8807	5.2030
H8	2.1656	1.0900	2.8112	2.8632	3.4781	3.0666	2.5139		1.7675	1.7623	3.8284	3.7449	4.1590
H9	2.1588	1.0900	3.4768	3.9826	4.8250	2.4831	2.4833	1.7675		1.7675	4.3557	5.3231	5.3247
H10	2.1656	1.0900	2.8110	2.8623	3.4774	2.5142	3.0666	1.7623	1.7675		3.8283	4.1568	3.7461
H11	2.2201	3.5242	1.0878	2.0680	3.2856	2.5315	2.5313	3.8284	4.3557	3.8283		3.9377	3.9385
H12	4.3604	4.2761	3.3300	2.0968	1.0832	5.2018	4.8807	3.7449	5.3231	4.1568	3.9377		1.8497
H13	4.3618	4.2778	3.3311	2.0970	1.0832	4.8822	5.2030	4.1590	5.3247	3.7461	3.9385	1.8497

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H8	110.906	C1	C2	H9	110.362
C1	C2	H10	110.906	C1	C3	C4	125.211
C1	C3	H11	116.538	C2	C1	C3	113.945
C2	C1	H6	109.889	C2	C1	H7	109.887
C3	C1	H6	108.317	C3	C1	H7	108.307
C3	C4	C5	178.896	C4	C3	H11	118.251
C4	C5	H12	121.359	C4	C5	H13	121.382
H6	C1	H7	106.190	H8	C2	H9	108.345
H8	C2	H10	107.878	H9	C2	H10	108.345
H12	C5	H13	117.257

All results from a given calculation for C₅H₈ (1,2-Pentadiene)

using model chemistry: MP2/6-31+G**

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 (1,2-Pentadiene)

using model chemistry: MP2/6-31+G**

States and conformations

All results from a given calculation for C₅H₈ (1,2-Pentadiene)