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	hartrees
Energy at 0K	-231.602891
Energy at 298.15K	-231.611656
HF Energy	-230.986365
Nuclear repulsion energy	172.709971

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3239	2992	34.23
2	A'	3183	2940	15.30
3	A'	3156	2916	24.74
4	A'	3138	2899	24.91
5	A'	3072	2838	117.34
6	A'	1941	1793	143.84
7	A'	1604	1481	6.36
8	A'	1588	1466	1.99
9	A'	1559	1440	10.91
10	A'	1520	1404	7.93
11	A'	1511	1395	2.32
12	A'	1497	1383	16.45
13	A'	1398	1291	5.04
14	A'	1203	1111	11.73
15	A'	1117	1032	0.24
16	A'	1022	944	5.18
17	A'	914	844	4.53
18	A'	729	673	18.65
19	A'	365	337	1.22
20	A'	210	194	9.32
21	A"	3237	2990	58.33
22	A"	3215	2970	0.28
23	A"	3170	2928	9.80
24	A"	1597	1475	7.05
25	A"	1399	1292	0.19
26	A"	1333	1231	0.04
27	A"	1235	1140	0.07
28	A"	1006	929	0.09
29	A"	838	774	1.11
30	A"	715	660	2.85
31	A"	259	239	0.03
32	A"	172	159	2.46
33	A"	89	82	2.36

Atom	x (Å)	y (Å)	z (Å)
C1	2.268	-0.358	0.000
H2	2.791	-1.313	0.000
H3	2.592	0.198	0.880
H4	2.592	0.198	-0.880
C5	0.759	-0.561	0.000
H6	0.458	-1.144	-0.870
H7	0.458	-1.144	0.870
C8	0.000	0.757	0.000
H9	0.266	1.366	0.869
H10	0.266	1.366	-0.869
C11	-1.495	0.598	0.000
H12	-2.070	1.539	0.000
O13	-2.068	-0.460	0.000

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	C11	H12	O13
C1		1.0888	1.0901	1.0901	1.5231	2.1564	2.1564	2.5275	2.7819	2.7819	3.8830	4.7350	4.3381
H2	1.0888		1.7598	1.7598	2.1670	2.4951	2.4951	3.4748	3.7830	3.7830	4.6928	5.6359	4.9338
H3	1.0901	1.7598		1.7605	2.1706	3.0684	2.5205	2.7941	2.6034	3.1367	4.2001	4.9306	4.7884
H4	1.0901	1.7598	1.7605		2.1706	2.5205	3.0684	2.7941	3.1367	2.6034	4.2001	4.9306	4.7884
C5	1.5231	2.1670	2.1706	2.1706		1.0893	1.0893	1.5204	2.1707	2.1707	2.5342	3.5228	2.8291
H6	2.1564	2.4951	3.0684	2.5205	1.0893		1.7393	2.1400	3.0598	2.5176	2.7580	3.7877	2.7585
H7	2.1564	2.4951	2.5205	3.0684	1.0893	1.7393		2.1400	2.5176	3.0598	2.7580	3.7877	2.7585
C8	2.5275	3.4748	2.7941	2.7941	1.5204	2.1400	2.1400		1.0944	1.0944	1.5034	2.2128	2.3998
H9	2.7819	3.7830	2.6034	3.1367	2.1707	3.0598	2.5176	1.0944		1.7386	2.1087	2.4984	3.0886
H10	2.7819	3.7830	3.1367	2.6034	2.1707	2.5176	3.0598	1.0944	1.7386		2.1087	2.4984	3.0886
C11	3.8830	4.6928	4.2001	4.2001	2.5342	2.7580	2.7580	1.5034	2.1087	2.1087		1.1026	1.2033
H12	4.7350	5.6359	4.9306	4.9306	3.5228	3.7877	3.7877	2.2128	2.4984	2.4984	1.1026		1.9987
O13	4.3381	4.9338	4.7884	4.7884	2.8291	2.7585	2.7585	2.3998	3.0886	3.0886	1.2033	1.9987

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.153	C1	C5	H7	110.153
C1	C5	C8	112.290	H2	C1	H3	107.731
H2	C1	H4	107.731	H2	C1	C5	111.035
H3	C1	H4	107.698	H3	C1	C5	111.238
H4	C1	C5	111.238	C5	C8	H9	111.180
C5	C8	H10	111.180	C5	C8	C11	113.874
H6	C5	H7	105.942	H6	C5	C8	109.047
H7	C5	C8	109.047	C8	C11	H12	115.371
C8	C11	O13	124.524	H9	C8	H10	105.181
H9	C8	C11	107.480	H10	C8	C11	107.480
H12	C11	O13	120.105

All results from a given calculation for CHOCH₂CH₂CH₃ (Butanal)

using model chemistry: CID/6-31G*

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: CID/6-31G*

States and conformations

All results from a given calculation for CHOCH₂CH₂CH₃ (Butanal)