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	hartrees
Energy at 0K	-232.371720
Energy at 298.15K	-232.380301
Nuclear repulsion energy	171.818818

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3134	2998	33.38
2	A'	3073	2940	18.45
3	A'	3052	2919	26.28
4	A'	3022	2891	22.79
5	A'	2901	2776	159.36
6	A'	1848	1768	144.41
7	A'	1532	1465	6.13
8	A'	1513	1448	2.83
9	A'	1475	1411	13.67
10	A'	1441	1379	3.54
11	A'	1434	1372	6.82
12	A'	1416	1355	18.96
13	A'	1325	1268	5.33
14	A'	1147	1098	12.16
15	A'	1070	1024	0.11
16	A'	974	931	6.56
17	A'	869	831	8.79
18	A'	700	670	13.50
19	A'	347	332	0.78
20	A'	195	187	8.52
21	A"	3129	2994	55.81
22	A"	3105	2970	0.11
23	A"	3051	2919	9.27
24	A"	1527	1461	7.66
25	A"	1335	1277	0.16
26	A"	1264	1210	0.07
27	A"	1162	1111	0.15
28	A"	955	914	0.02
29	A"	794	759	1.98
30	A"	673	644	4.36
31	A"	253	242	0.03
32	A"	178	170	1.23
33	A"	80	76	1.71

Atom	x (Å)	y (Å)	z (Å)
C1	2.280	-0.366	0.000
H2	2.802	-1.328	0.000
H3	2.612	0.191	0.885
H4	2.612	0.191	-0.885
C5	0.767	-0.563	0.000
H6	0.462	-1.151	-0.874
H7	0.462	-1.151	0.874
C8	0.000	0.754	0.000
H9	0.265	1.375	0.872
H10	0.265	1.375	-0.872
C11	-1.499	0.603	0.000
H12	-2.066	1.563	0.000
O13	-2.087	-0.455	0.000

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	C11	H12	O13
C1		1.0955	1.0970	1.0970	1.5262	2.1648	2.1648	2.5402	2.8016	2.8016	3.9012	4.7546	4.3681
H2	1.0955		1.7690	1.7690	2.1752	2.5048	2.5048	3.4917	3.8088	3.8088	4.7152	5.6622	4.9671
H3	1.0970	1.7690		1.7696	2.1813	3.0853	2.5352	2.8148	2.6285	3.1613	4.2255	4.9547	4.8254
H4	1.0970	1.7690	1.7696		2.1813	2.5352	3.0853	2.8148	3.1613	2.6285	4.2255	4.9547	4.8254
C5	1.5262	2.1752	2.1813	2.1813		1.0966	1.0966	1.5239	2.1831	2.1831	2.5478	3.5412	2.8558
H6	2.1648	2.5048	3.0853	2.5352	1.0966		1.7473	2.1465	3.0768	2.5340	2.7719	3.8101	2.7830
H7	2.1648	2.5048	2.5352	3.0853	1.0966	1.7473		2.1465	2.5340	3.0768	2.7719	3.8101	2.7830
C8	2.5402	3.4917	2.8148	2.8148	1.5239	2.1465	2.1465		1.1024	1.1024	1.5069	2.2185	2.4123
H9	2.8016	3.8088	2.6285	3.1613	2.1831	3.0768	2.5340	1.1024		1.7431	2.1142	2.4960	3.1054
H10	2.8016	3.8088	3.1613	2.6285	2.1831	2.5340	3.0768	1.1024	1.7431		2.1142	2.4960	3.1054
C11	3.9012	4.7152	4.2255	4.2255	2.5478	2.7719	2.7719	1.5069	2.1142	2.1142		1.1149	1.2100
H12	4.7546	5.6622	4.9547	4.9547	3.5412	3.8101	3.8101	2.2185	2.4960	2.4960	1.1149		2.0176
O13	4.3681	4.9671	4.8254	4.8254	2.8558	2.7830	2.7830	2.4123	3.1054	3.1054	1.2100	2.0176

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.180	C1	C5	H7	110.180
C1	C5	C8	112.780	H2	C1	H3	107.571
H2	C1	H4	107.571	H2	C1	C5	111.068
H3	C1	H4	107.512	H3	C1	C5	111.460
H4	C1	C5	111.460	C5	C8	H9	111.447
C5	C8	H10	111.447	C5	C8	C11	114.414
H6	C5	H7	105.630	H6	C5	C8	108.904
H7	C5	C8	108.904	C8	C11	H12	114.777
C8	C11	O13	124.864	H9	C8	H10	104.479
H9	C8	C11	107.227	H10	C8	C11	107.227
H12	C11	O13	120.359

All results from a given calculation for CHOCH₂CH₂CH₃ (Butanal)

using model chemistry: B3PW91/6-31G*

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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Number	Element	Mulliken	ESP
1	C	-0.513	-0.410
2	H	0.174	0.100
3	H	0.165	0.100
4	H	0.165	0.100
5	C	-0.303	0.228
6	H	0.180	-0.010
7	H	0.180	-0.010
8	C	-0.405	-0.188
9	H	0.187	0.055
10	H	0.187	0.055
11	C	0.242	0.458
12	H	0.125	-0.033
13	O	-0.385	-0.444

	x	y	z	Total
	1.749	1.840	0.000	2.538
CHELPG
AIM
ESP	1.774	1.856	0.000	2.567

<r²>	154.841
(<r²>)^1/2	12.444

All results from a given calculation for CHOCH2CH2CH3 (Butanal)

using model chemistry: B3PW91/6-31G*

States and conformations

All results from a given calculation for CHOCH₂CH₂CH₃ (Butanal)