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	hartrees
Energy at 0K	-271.142190
Energy at 298.15K
HF Energy	-270.089136
Nuclear repulsion energy	231.221741

Atom	x (Å)	y (Å)	z (Å)
C1	0.803	-2.065	0.000
C2	-0.381	-1.129	0.000
C3	0.000	0.344	0.000
C4	-1.214	1.269	0.000
C5	-0.821	2.744	0.000
O6	1.961	-1.704	0.000
H7	0.548	-3.146	0.000
H8	-0.997	-1.380	0.875
H9	-0.997	-1.380	-0.875
H10	0.625	0.552	-0.875
H11	0.625	0.552	0.875
H12	-1.833	1.051	0.879
H13	-1.833	1.051	-0.879
H14	-1.701	3.393	0.000
H15	-0.223	2.983	-0.884
H16	-0.223	2.983	0.884

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5086	2.5389	3.8958	5.0750	1.2129	1.1114	2.1150	2.1150	2.7651	2.7651	4.1747	4.1747	6.0042	5.2260	5.2260
C2	1.5086		1.5214	2.5382	3.8975	2.4110	2.2208	1.0993	1.0993	2.1458	2.1458	2.7633	2.7633	4.7105	4.2088	4.2088
C3	2.5389	1.5214		1.5260	2.5361	2.8355	3.5332	2.1754	2.1754	1.0956	1.0956	2.1524	2.1524	3.4910	2.7920	2.7920
C4	3.8958	2.5382	1.5260		1.5266	4.3494	4.7535	2.7978	2.7978	2.1593	2.1593	1.0969	1.0969	2.1793	2.1689	2.1689
C5	5.0750	3.8975	2.5361	1.5266		5.2461	6.0469	4.2192	4.2192	2.7676	2.7676	2.1589	2.1589	1.0933	1.0941	1.0941
O6	1.2129	2.4110	2.8355	4.3494	5.2461		2.0191	3.1015	3.1015	2.7643	2.7643	4.7705	4.7705	6.2758	5.2458	5.2458
H7	1.1114	2.2208	3.5332	4.7535	6.0469	2.0191		2.5043	2.5043	3.8017	3.8017	4.9052	4.9052	6.9150	6.2405	6.2405
H8	2.1150	1.0993	2.1754	2.7978	4.2192	3.1015	2.5043		1.7495	3.0707	2.5234	2.5711	3.1124	4.9032	4.7677	4.4314
H9	2.1150	1.0993	2.1754	2.7978	4.2192	3.1015	2.5043	1.7495		2.5234	3.0707	3.1124	2.5711	4.9032	4.4314	4.7677
H10	2.7651	2.1458	1.0956	2.1593	2.7676	2.7643	3.8017	3.0707	2.5234		1.7503	3.0611	2.5084	3.7742	2.5743	3.1180
H11	2.7651	2.1458	1.0956	2.1593	2.7676	2.7643	3.8017	2.5234	3.0707	1.7503		2.5084	3.0611	3.7742	3.1180	2.5743
H12	4.1747	2.7633	2.1524	1.0969	2.1589	4.7705	4.9052	2.5711	3.1124	3.0611	2.5084		1.7586	2.5047	3.0715	2.5148
H13	4.1747	2.7633	2.1524	1.0969	2.1589	4.7705	4.9052	3.1124	2.5711	2.5084	3.0611	1.7586		2.5047	2.5148	3.0715
H14	6.0042	4.7105	3.4910	2.1793	1.0933	6.2758	6.9150	4.9032	4.9032	3.7742	3.7742	2.5047	2.5047		1.7705	1.7705
H15	5.2260	4.2088	2.7920	2.1689	1.0941	5.2458	6.2405	4.7677	4.4314	2.5743	3.1180	3.0715	2.5148	1.7705		1.7684
H16	5.2260	4.2088	2.7920	2.1689	1.0941	5.2458	6.2405	4.4314	4.7677	3.1180	2.5743	2.5148	3.0715	1.7705	1.7684

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.846	C1	C2	H8	107.347
C1	C2	H9	107.347	C2	C1	O6	124.379
C2	C1	H7	115.073	C2	C3	C4	112.798
C2	C3	H10	109.080	C2	C3	H11	109.080
C3	C2	H8	111.200	C3	C2	H9	111.200
C3	C4	C5	112.363	C3	C4	H12	109.198
C3	C4	H13	109.198	C4	C3	H10	109.815
C4	C3	H11	109.815	C4	C5	H14	111.504
C4	C5	H15	110.623	C4	C5	H16	110.623
C5	C4	H12	109.670	C5	C4	H13	109.670
O6	C1	H7	120.549	H8	C2	H9	105.450
H10	C3	H11	106.024	H12	C4	H13	106.571
H14	C5	H15	108.069	H14	C5	H16	108.069
H15	C5	H16	107.822

All results from a given calculation for C₅H₁₀O (Pentanal)

using model chemistry: MP2=FULL/6-311G**

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 C5H10O (Pentanal)

using model chemistry: MP2=FULL/6-311G**

States and conformations

All results from a given calculation for C₅H₁₀O (Pentanal)