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	hartrees
Energy at 0K	-231.743750
Energy at 298.15K	-231.752425
HF Energy	-230.997138
Nuclear repulsion energy	172.157230

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3223	3019	27.43
2	A'	3148	2948	15.79
3	A'	3124	2926	21.69
4	A'	3100	2903	16.96
5	A'	2999	2808	139.07
6	A'	1788	1675	84.79
7	A'	1566	1466	3.89
8	A'	1546	1448	2.55
9	A'	1510	1414	10.54
10	A'	1469	1376	2.90
11	A'	1459	1366	2.66
12	A'	1442	1351	16.86
13	A'	1347	1262	4.39
14	A'	1171	1097	10.13
15	A'	1097	1027	0.15
16	A'	993	930	5.74
17	A'	889	833	7.12
18	A'	706	662	13.51
19	A'	354	332	0.94
20	A'	203	190	8.01
21	A"	3220	3015	46.58
22	A"	3196	2993	2.02
23	A"	3145	2945	8.22
24	A"	1561	1462	5.76
25	A"	1361	1274	0.24
26	A"	1292	1210	0.04
27	A"	1187	1111	0.00
28	A"	970	908	0.02
29	A"	811	760	0.99
30	A"	692	648	2.65
31	A"	260	243	0.03
32	A"	170	159	1.43
33	A"	84	79	1.70

Atom	x (Å)	y (Å)	z (Å)
C1	2.271	-0.350	0.000
H2	2.796	-1.304	0.000
H3	2.591	0.208	0.881
H4	2.591	0.208	-0.881
C5	0.761	-0.554	0.000
H6	0.459	-1.137	-0.871
H7	0.459	-1.137	0.871
C8	0.000	0.763	0.000
H9	0.265	1.374	0.870
H10	0.265	1.374	-0.870
C11	-1.497	0.598	0.000
H12	-2.077	1.540	0.000
O13	-2.070	-0.483	0.000

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	C11	H12	O13
C1		1.0890	1.0903	1.0903	1.5237	2.1591	2.1591	2.5289	2.7845	2.7845	3.8849	4.7411	4.3427
H2	1.0890		1.7614	1.7614	2.1690	2.5001	2.5001	3.4771	3.7863	3.7863	4.6952	5.6425	4.9347
H3	1.0903	1.7614		1.7614	2.1686	3.0692	2.5204	2.7919	2.6018	3.1363	4.1991	4.9335	4.7929
H4	1.0903	1.7614	1.7614		2.1686	2.5204	3.0692	2.7919	3.1363	2.6018	4.1991	4.9335	4.7929
C5	1.5237	2.1690	2.1686	2.1686		1.0906	1.0906	1.5209	2.1726	2.1726	2.5344	3.5270	2.8316
H6	2.1591	2.5001	3.0692	2.5204	1.0906		1.7416	2.1395	3.0615	2.5181	2.7551	3.7886	2.7529
H7	2.1591	2.5001	2.5204	3.0692	1.0906	1.7416		2.1395	2.5181	3.0615	2.7551	3.7886	2.7529
C8	2.5289	3.4771	2.7919	2.7919	1.5209	2.1395	2.1395		1.0958	1.0958	1.5057	2.2179	2.4160
H9	2.7845	3.7863	2.6018	3.1363	2.1726	3.0615	2.5181	1.0958		1.7410	2.1122	2.5041	3.1074
H10	2.7845	3.7863	3.1363	2.6018	2.1726	2.5181	3.0615	1.0958	1.7410		2.1122	2.5041	3.1074
C11	3.8849	4.6952	4.1991	4.1991	2.5344	2.7551	2.7551	1.5057	2.1122	2.1122		1.1065	1.2238
H12	4.7411	5.6425	4.9335	4.9335	3.5270	3.7886	3.7886	2.2179	2.5041	2.5041	1.1065		2.0230
O13	4.3427	4.9347	4.7929	4.7929	2.8316	2.7529	2.7529	2.4160	3.1074	3.1074	1.2238	2.0230

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.259	C1	C5	H7	110.259
C1	C5	C8	112.323	H2	C1	H3	107.850
H2	C1	H4	107.850	H2	C1	C5	111.145
H3	C1	H4	107.761	H3	C1	C5	111.040
H4	C1	C5	111.040	C5	C8	H9	111.212
C5	C8	H10	111.212	C5	C8	C11	113.731
H6	C5	H7	105.966	H6	C5	C8	108.909
H7	C5	C8	108.909	C8	C11	H12	115.372
C8	C11	O13	124.220	H9	C8	H10	105.188
H9	C8	C11	107.523	H10	C8	C11	107.523
H12	C11	O13	120.408

All results from a given calculation for CHOCH₂CH₂CH₃ (Butanal)

using model chemistry: MP2/6-31G**

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: MP2/6-31G**

States and conformations

All results from a given calculation for CHOCH₂CH₂CH₃ (Butanal)