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	hartrees
Energy at 0K	-42.953029
Energy at 298.15K	-42.961598
HF Energy	-42.293933
Nuclear repulsion energy	95.738134

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3180	3019	38.51
2	A'	3117	2959	20.29
3	A'	3081	2925	31.67
4	A'	3071	2916	28.18
5	A'	2981	2830	140.14
6	A'	1756	1667	111.85
7	A'	1532	1454	7.49
8	A'	1517	1440	1.93
9	A'	1489	1413	14.85
10	A'	1451	1378	10.74
11	A'	1435	1362	3.68
12	A'	1407	1336	9.42
13	A'	1327	1260	4.42
14	A'	1160	1102	9.67
15	A'	1083	1028	0.05
16	A'	977	928	4.22
17	A'	877	833	6.67
18	A'	691	656	12.39
19	A'	344	327	0.92
20	A'	192	183	8.33
21	A"	3189	3027	72.84
22	A"	3167	3007	2.41
23	A"	3125	2967	13.73
24	A"	1531	1453	8.46
25	A"	1352	1284	0.29
26	A"	1277	1212	0.61
27	A"	1160	1101	0.11
28	A"	957	909	0.24
29	A"	795	755	0.93
30	A"	673	639	6.43
31	A"	243	231	0.02
32	A"	166	157	2.83
33	A"	93	88	2.31

Atom	x (Å)	y (Å)	z (Å)
C1	2.303	-0.332	0.000
H2	2.848	-1.292	0.000
H3	2.616	0.239	0.894
H4	2.616	0.239	-0.894
C5	0.776	-0.565	0.000
H6	0.478	-1.155	-0.885
H7	0.478	-1.155	0.885
C8	0.000	0.765	0.000
H9	0.262	1.381	0.884
H10	0.262	1.381	-0.884
C11	-1.518	0.597	0.000
H12	-2.112	1.545	0.000
O13	-2.101	-0.496	0.000

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	C11	H12	O13
C1		1.1044	1.1056	1.1056	1.5452	2.1893	2.1893	2.5507	2.8073	2.8073	3.9323	4.7979	4.4076
H2	1.1044		1.7881	1.7881	2.1963	2.5340	2.5340	3.5132	3.8230	3.8230	4.7573	5.7148	5.0134
H3	1.1056	1.7881		1.7877	2.1981	3.1109	2.5523	2.8137	2.6160	3.1632	4.2443	4.9860	4.8570
H4	1.1056	1.7881	1.7877		2.1981	2.5523	3.1109	2.8137	3.1632	2.6160	4.2443	4.9860	4.8570
C5	1.5452	2.1963	2.1981	2.1981		1.1043	1.1043	1.5397	2.1986	2.1986	2.5713	3.5771	2.8780
H6	2.1893	2.5340	3.1109	2.5523	1.1043		1.7697	2.1671	3.0997	2.5452	2.7991	3.8450	2.8053
H7	2.1893	2.5340	2.5523	3.1109	1.1043	1.7697		2.1671	2.5452	3.0997	2.7991	3.8450	2.8053
C8	2.5507	3.5132	2.8137	2.8137	1.5397	2.1671	2.1671		1.1093	1.1093	1.5272	2.2521	2.4505
H9	2.8073	3.8230	2.6160	3.1632	2.1986	3.0997	2.5452	1.1093		1.7687	2.1367	2.5392	3.1450
H10	2.8073	3.8230	3.1632	2.6160	2.1986	2.5452	3.0997	1.1093	1.7687		2.1367	2.5392	3.1450
C11	3.9323	4.7573	4.2443	4.2443	2.5713	2.7991	2.7991	1.5272	2.1367	2.1367		1.1193	1.2388
H12	4.7979	5.7148	4.9860	4.9860	3.5771	3.8450	3.8450	2.2521	2.5392	2.5392	1.1193		2.0411
O13	4.4076	5.0134	4.8570	4.8570	2.8780	2.8053	2.8053	2.4505	3.1450	3.1450	1.2388	2.0411

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.330	C1	C5	H7	110.330
C1	C5	C8	111.549	H2	C1	H3	108.019
H2	C1	H4	108.019	H2	C1	C5	110.878
H3	C1	H4	107.895	H3	C1	C5	110.951
H4	C1	C5	110.951	C5	C8	H9	111.157
C5	C8	H10	111.157	C5	C8	C11	113.943
H6	C5	H7	106.508	H6	C5	C8	108.989
H7	C5	C8	108.989	C8	C11	H12	115.775
C8	C11	O13	124.409	H9	C8	H10	105.728
H9	C8	C11	107.207	H10	C8	C11	107.207
H12	C11	O13	119.816

All results from a given calculation for CHOCH₂CH₂CH₃ (Butanal)

using model chemistry: MP2/CEP-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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All results from a given calculation for CHOCH2CH2CH3 (Butanal)

using model chemistry: MP2/CEP-31G*

States and conformations

All results from a given calculation for CHOCH₂CH₂CH₃ (Butanal)