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	hartrees
Energy at 0K	-43.326423
Energy at 298.15K	-43.334972
Nuclear repulsion energy	95.425925

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3070	2992	60.21
2	A'	3011	2934	21.44
3	A'	2978	2902	43.28
4	A'	2962	2886	50.96
5	A'	2902	2828	124.93
6	A'	1673	1630	125.42
7	A'	1530	1491	11.46
8	A'	1516	1478	3.04
9	A'	1481	1444	24.96
10	A'	1435	1399	2.54
11	A'	1409	1373	8.90
12	A'	1392	1357	12.89
13	A'	1316	1283	9.31
14	A'	1137	1108	12.43
15	A'	1050	1024	0.29
16	A'	971	946	4.74
17	A'	853	831	5.93
18	A'	675	658	14.61
19	A'	342	333	0.68
20	A'	191	186	9.85
21	A"	3073	2994	98.60
22	A"	3042	2965	1.35
23	A"	2992	2915	16.06
24	A"	1525	1486	8.68
25	A"	1319	1285	0.36
26	A"	1253	1221	0.38
27	A"	1155	1125	0.15
28	A"	942	918	0.05
29	A"	795	775	0.99
30	A"	686	669	6.04
31	A"	238	232	0.03
32	A"	163	159	2.17
33	A"	71	69	2.52

Atom	x (Å)	y (Å)	z (Å)
C1	2.260	-0.466	0.000
H2	2.744	-1.452	0.000
H3	2.611	0.079	0.888
H4	2.611	0.079	-0.888
C5	0.716	-0.608	0.000
H6	0.390	-1.185	-0.877
H7	0.390	-1.185	0.877
C8	0.000	0.763	0.000
H9	0.299	1.366	0.876
H10	0.299	1.366	-0.876
C11	-1.523	0.689	0.000
H12	-2.055	1.666	0.000
O13	-2.183	-0.374	0.000

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	C11	H12	O13
C1		1.0981	1.0998	1.0998	1.5498	2.1863	2.1863	2.5726	2.8232	2.8232	3.9558	4.8130	4.4442
H2	1.0981		1.7746	1.7746	2.1957	2.5257	2.5257	3.5264	3.8323	3.8323	4.7743	5.7228	5.0437
H3	1.0998	1.7746		1.7762	2.2027	3.1056	2.5555	2.8420	2.6468	3.1809	4.2731	5.0086	4.8975
H4	1.0998	1.7746	1.7762		2.2027	2.5555	3.1056	2.8420	3.1809	2.6468	4.2731	5.0086	4.8975
C5	1.5498	2.1957	2.2027	2.2027		1.0986	1.0986	1.5476	2.2003	2.2003	2.5887	3.5853	2.9094
H6	2.1863	2.5257	3.1056	2.5555	1.0986		1.7532	2.1714	3.0964	2.5525	2.8181	3.8565	2.8370
H7	2.1863	2.5257	2.5555	3.1056	1.0986	1.7532		2.1714	2.5525	3.0964	2.8181	3.8565	2.8370
C8	2.5726	3.5264	2.8420	2.8420	1.5476	2.1714	2.1714		1.1048	1.1048	1.5253	2.2447	2.4620
H9	2.8232	3.8323	2.6468	3.1809	2.2003	3.0964	2.5525	1.1048		1.7524	2.1324	2.5298	3.1558
H10	2.8232	3.8323	3.1809	2.6468	2.2003	2.5525	3.0964	1.1048	1.7524		2.1324	2.5298	3.1558
C11	3.9558	4.7743	4.2731	4.2731	2.5887	2.8181	2.8181	1.5253	2.1324	2.1324		1.1118	1.2517
H12	4.8130	5.7228	5.0086	5.0086	3.5853	3.8565	3.8565	2.2447	2.5298	2.5298	1.1118		2.0438
O13	4.4442	5.0437	4.8975	4.8975	2.9094	2.8370	2.8370	2.4620	3.1558	3.1558	1.2517	2.0438

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.115	C1	C5	H7	110.115
C1	C5	C8	112.316	H2	C1	H3	107.691
H2	C1	H4	107.691	H2	C1	C5	110.889
H3	C1	H4	107.715	H3	C1	C5	111.340
H4	C1	C5	111.340	C5	C8	H9	111.005
C5	C8	H10	111.005	C5	C8	C11	114.799
H6	C5	H7	105.865	H6	C5	C8	109.109
H7	C5	C8	109.109	C8	C11	H12	115.802
C8	C11	O13	124.603	H9	C8	H10	104.945
H9	C8	C11	107.262	H10	C8	C11	107.262
H12	C11	O13	119.595

All results from a given calculation for CHOCH₂CH₂CH₃ (Butanal)

using model chemistry: B3LYP/CEP-121G

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
1	C	-0.476
2	H	0.155
3	H	0.139
4	H	0.139
5	C	-0.205
6	H	0.147
7	H	0.147
8	C	-0.279
9	H	0.157
10	H	0.157
11	C	-0.017
12	H	0.095
13	O	-0.160

	x	y	z	Total
	2.162	2.120	0.000	3.028
CHELPG
AIM
ESP

	x	y	z
x	8.205	0.015	0.000
y	0.015	7.740	0.000
z	0.000	0.000	5.932

<r²>	130.716
(<r²>)^1/2	11.433

All results from a given calculation for CHOCH2CH2CH3 (Butanal)

using model chemistry: B3LYP/CEP-121G

States and conformations

All results from a given calculation for CHOCH₂CH₂CH₃ (Butanal)