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	hartrees
Energy at 0K	-230.185957
Energy at 298.15K	-230.194663
HF Energy	-229.692953
Nuclear repulsion energy	170.450605

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3156	3002	28.05
2	A'	3108	2956	11.95
3	A'	3080	2930	18.10
4	A'	3065	2916	11.88
5	A'	2957	2813	143.13
6	A'	1637	1558	26.91
7	A'	1605	1527	6.34
8	A'	1587	1510	3.84
9	A'	1553	1478	18.78
10	A'	1496	1423	1.64
11	A'	1459	1388	3.45
12	A'	1431	1361	5.84
13	A'	1354	1288	15.72
14	A'	1161	1105	15.41
15	A'	1046	995	0.89
16	A'	980	932	6.67
17	A'	860	819	8.02
18	A'	700	666	10.60
19	A'	356	339	0.89
20	A'	209	199	8.34
21	A"	3162	3008	45.65
22	A"	3139	2986	0.49
23	A"	3101	2950	5.67
24	A"	1604	1526	6.92
25	A"	1390	1323	0.23
26	A"	1320	1256	0.25
27	A"	1207	1148	0.00
28	A"	1000	951	0.12
29	A"	833	793	0.65
30	A"	716	681	6.06
31	A"	257	244	0.02
32	A"	187	178	1.34
33	A"	77	73	1.04

Atom	x (Å)	y (Å)	z (Å)
C1	2.289	-0.356	0.000
H2	2.800	-1.324	0.000
H3	2.606	0.202	0.888
H4	2.606	0.202	-0.888
C5	0.753	-0.549	0.000
H6	0.445	-1.125	-0.879
H7	0.445	-1.125	0.879
C8	0.000	0.799	0.000
H9	0.274	1.395	0.883
H10	0.274	1.395	-0.883
C11	-1.510	0.603	0.000
H12	-2.101	1.538	0.000
O13	-2.067	-0.518	0.000

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	C11	H12	O13
C1		1.0952	1.0959	1.0959	1.5480	2.1825	2.1825	2.5633	2.8113	2.8113	3.9183	4.7806	4.3587
H2	1.0952		1.7767	1.7767	2.1895	2.5216	2.5216	3.5139	3.8152	3.8152	4.7220	5.6756	4.9335
H3	1.0959	1.7767		1.7765	2.1881	3.0911	2.5359	2.8171	2.6194	3.1618	4.2302	4.9727	4.8108
H4	1.0959	1.7767	1.7765		2.1881	2.5359	3.0911	2.8171	3.1618	2.6194	4.2302	4.9727	4.8108
C5	1.5480	2.1895	2.1881	2.1881		1.0954	1.0954	1.5433	2.1880	2.1880	2.5395	3.5351	2.8198
H6	2.1825	2.5216	3.0911	2.5359	1.0954		1.7584	2.1615	3.0800	2.5263	2.7542	3.7878	2.7300
H7	2.1825	2.5216	2.5359	3.0911	1.0954	1.7584		2.1615	2.5263	3.0800	2.7542	3.7878	2.7300
C8	2.5633	3.5139	2.8171	2.8171	1.5433	2.1615	2.1615		1.1002	1.1002	1.5229	2.2272	2.4506
H9	2.8113	3.8152	2.6194	3.1618	2.1880	3.0800	2.5263	1.1002		1.7654	2.1426	2.5378	3.1497
H10	2.8113	3.8152	3.1618	2.6194	2.1880	2.5263	3.0800	1.1002	1.7654		2.1426	2.5378	3.1497
C11	3.9183	4.7220	4.2302	4.2302	2.5395	2.7542	2.7542	1.5229	2.1426	2.1426		1.1053	1.2519
H12	4.7806	5.6756	4.9727	4.9727	3.5351	3.7878	3.7878	2.2272	2.5378	2.5378	1.1053		2.0560
O13	4.3587	4.9335	4.8108	4.8108	2.8198	2.7300	2.7300	2.4506	3.1497	3.1497	1.2519	2.0560

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.127	C1	C5	H7	110.127
C1	C5	C8	112.030	H2	C1	H3	108.357
H2	C1	H4	108.357	H2	C1	C5	110.684
H3	C1	H4	108.293	H3	C1	C5	110.534
H4	C1	C5	110.534	C5	C8	H9	110.607
C5	C8	H10	110.607	C5	C8	C11	111.828
H6	C5	H7	106.770	H6	C5	C8	108.816
H7	C5	C8	108.816	C8	C11	H12	114.929
C8	C11	O13	123.760	H9	C8	H10	106.704
H9	C8	C11	108.462	H10	C8	C11	108.462
H12	C11	O13	121.311

All results from a given calculation for CHOCH₂CH₂CH₃ (Butanal)

using model chemistry: MP2/3-21G*

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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All results from a given calculation for CHOCH2CH2CH3 (Butanal)

using model chemistry: MP2/3-21G*

States and conformations

All results from a given calculation for CHOCH₂CH₂CH₃ (Butanal)