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	hartrees
Energy at 0K	-231.815600
Energy at 298.15K	-231.824260
HF Energy	-231.003321
Nuclear repulsion energy	172.247844

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3213	2993	33.88
2	A'	3148	2932	16.52
3	A'	3122	2908	28.47
4	A'	3102	2890	27.27
5	A'	3039	2831	104.43
6	A'	1872	1744	143.23
7	A'	1560	1454	6.53
8	A'	1546	1440	1.94
9	A'	1515	1412	12.28
10	A'	1477	1376	7.17
11	A'	1472	1372	3.81
12	A'	1458	1359	13.80
13	A'	1359	1266	4.00
14	A'	1174	1094	9.32
15	A'	1094	1019	0.28
16	A'	997	929	5.67
17	A'	891	830	4.79
18	A'	710	662	16.66
19	A'	355	331	0.95
20	A'	200	186	8.77
21	A"	3208	2989	59.12
22	A"	3186	2968	0.03
23	A"	3139	2924	9.70
24	A"	1554	1448	7.34
25	A"	1358	1265	0.32
26	A"	1293	1205	0.03
27	A"	1195	1113	0.17
28	A"	975	908	0.00
29	A"	816	760	0.38
30	A"	694	647	2.17
31	A"	250	233	0.02
32	A"	160	149	2.60
33	A"	84	78	2.64

Atom	x (Å)	y (Å)	z (Å)
C1	2.277	-0.348	0.000
H2	2.805	-1.300	0.000
H3	2.594	0.210	0.881
H4	2.594	0.210	-0.881
C5	0.767	-0.562	0.000
H6	0.471	-1.145	-0.872
H7	0.471	-1.145	0.872
C8	0.000	0.754	0.000
H9	0.263	1.362	0.871
H10	0.263	1.362	-0.871
C11	-1.501	0.595	0.000
H12	-2.068	1.543	0.000
O13	-2.081	-0.466	0.000

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	C11	H12	O13
C1		1.0883	1.0897	1.0897	1.5259	2.1580	2.1580	2.5301	2.7828	2.7828	3.8943	4.7393	4.3604
H2	1.0883		1.7609	1.7609	2.1682	2.4964	2.4964	3.4768	3.7831	3.7831	4.7048	5.6422	4.9574
H3	1.0897	1.7609		1.7614	2.1704	3.0680	2.5183	2.7926	2.6004	3.1352	4.2059	4.9280	4.8052
H4	1.0897	1.7609	1.7614		2.1704	2.5183	3.0680	2.7926	3.1352	2.6004	4.2059	4.9280	4.8052
C5	1.5259	2.1682	2.1704	2.1704		1.0895	1.0895	1.5229	2.1716	2.1716	2.5456	3.5309	2.8496
H6	2.1580	2.4964	3.0680	2.5183	1.0895		1.7432	2.1420	3.0606	2.5163	2.7708	3.7994	2.7815
H7	2.1580	2.4964	2.5183	3.0680	1.0895	1.7432		2.1420	2.5163	3.0606	2.7708	3.7994	2.7815
C8	2.5301	3.4768	2.7926	2.7926	1.5229	2.1420	2.1420		1.0944	1.0944	1.5092	2.2136	2.4126
H9	2.7828	3.7831	2.6004	3.1352	2.1716	3.0606	2.5163	1.0944		1.7415	2.1111	2.4946	3.0979
H10	2.7828	3.7831	3.1352	2.6004	2.1716	2.5163	3.0606	1.0944	1.7415		2.1111	2.4946	3.0979
C11	3.8943	4.7048	4.2059	4.2059	2.5456	2.7708	2.7708	1.5092	2.1111	2.1111		1.1048	1.2098
H12	4.7393	5.6422	4.9280	4.9280	3.5309	3.7994	3.7994	2.2136	2.4946	2.4946	1.1048		2.0095
O13	4.3604	4.9574	4.8052	4.8052	2.8496	2.7815	2.7815	2.4126	3.0979	3.0979	1.2098	2.0095

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.085	C1	C5	H7	110.085
C1	C5	C8	112.167	H2	C1	H3	107.894
H2	C1	H4	107.894	H2	C1	C5	110.963
H3	C1	H4	107.840	H3	C1	C5	111.052
H4	C1	C5	111.052	C5	C8	H9	111.085
C5	C8	H10	111.085	C5	C8	C11	114.189
H6	C5	H7	106.266	H6	C5	C8	109.028
H7	C5	C8	109.028	C8	C11	H12	114.858
C8	C11	O13	124.714	H9	C8	H10	105.438
H9	C8	C11	107.285	H10	C8	C11	107.285
H12	C11	O13	120.428

All results from a given calculation for CHOCH₂CH₂CH₃ (Butanal)

using model chemistry: MP3=FULL/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 CHOCH2CH2CH3 (Butanal)

using model chemistry: MP3=FULL/6-31+G**

States and conformations

All results from a given calculation for CHOCH₂CH₂CH₃ (Butanal)