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	hartrees
Energy at 0K	-232.472045
Energy at 298.15K	-232.480605
HF Energy	-232.472045
Nuclear repulsion energy	172.453581

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3130	2994	31.58
2	A'	3066	2933	17.12
3	A'	3045	2913	26.09
4	A'	3023	2891	23.31
5	A'	2897	2771	130.89
6	A'	1845	1765	185.75
7	A'	1510	1444	7.82
8	A'	1493	1428	2.84
9	A'	1450	1387	10.76
10	A'	1428	1366	5.92
11	A'	1424	1363	11.01
12	A'	1414	1352	17.34
13	A'	1328	1270	5.38
14	A'	1147	1097	10.79
15	A'	1064	1017	0.30
16	A'	977	934	7.53
17	A'	868	830	8.43
18	A'	702	672	15.64
19	A'	353	338	0.64
20	A'	196	188	8.73
21	A"	3119	2983	53.23
22	A"	3095	2961	0.01
23	A"	3050	2918	7.66
24	A"	1504	1439	7.64
25	A"	1335	1277	0.19
26	A"	1266	1211	0.08
27	A"	1161	1111	0.01
28	A"	961	919	0.03
29	A"	793	758	1.16
30	A"	658	629	3.81
31	A"	232	222	0.01
32	A"	162	155	2.00
33	A"	69	66	2.71

Atom	x (Å)	y (Å)	z (Å)
C1	2.275	-0.361	0.000
H2	2.802	-1.314	0.000
H3	2.597	0.197	0.881
H4	2.597	0.197	-0.881
C5	0.766	-0.569	0.000
H6	0.467	-1.155	-0.870
H7	0.467	-1.155	0.870
C8	0.000	0.744	0.000
H9	0.263	1.359	0.869
H10	0.263	1.359	-0.869
C11	-1.495	0.605	0.000
H12	-2.062	1.555	0.000
O13	-2.084	-0.444	0.000

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	C11	H12	O13
C1		1.0895	1.0915	1.0915	1.5231	2.1578	2.1578	2.5294	2.7858	2.7858	3.8915	4.7415	4.3601
H2	1.0895		1.7615	1.7615	2.1681	2.4972	2.4972	3.4772	3.7879	3.7879	4.7060	5.6476	4.9635
H3	1.0915	1.7615		1.7625	2.1714	3.0709	2.5225	2.7965	2.6072	3.1401	4.2053	4.9323	4.8063
H4	1.0915	1.7615	1.7625		2.1714	2.5225	3.0709	2.7965	3.1401	2.6072	4.2053	4.9323	4.8063
C5	1.5231	2.1681	2.1714	2.1714		1.0906	1.0906	1.5207	2.1737	2.1737	2.5475	3.5372	2.8532
H6	2.1578	2.4972	3.0709	2.5225	1.0906		1.7404	2.1404	3.0631	2.5215	2.7750	3.8073	2.7877
H7	2.1578	2.4972	2.5225	3.0709	1.0906	1.7404		2.1404	2.5215	3.0631	2.7750	3.8073	2.7877
C8	2.5294	3.4772	2.7965	2.7965	1.5207	2.1404	2.1404		1.0961	1.0961	1.5012	2.2157	2.3992
H9	2.7858	3.7879	2.6072	3.1401	2.1737	3.0631	2.5215	1.0961		1.7377	2.1007	2.4899	3.0844
H10	2.7858	3.7879	3.1401	2.6072	2.1737	2.5215	3.0631	1.0961	1.7377		2.1007	2.4899	3.0844
C11	3.8915	4.7060	4.2053	4.2053	2.5475	2.7750	2.7750	1.5012	2.1007	2.1007		1.1068	1.2029
H12	4.7415	5.6476	4.9323	4.9323	3.5372	3.8073	3.8073	2.2157	2.4899	2.4899	1.1068		1.9989
O13	4.3601	4.9635	4.8063	4.8063	2.8532	2.7877	2.7877	2.3992	3.0844	3.0844	1.2029	1.9989

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.189	C1	C5	H7	110.189
C1	C5	C8	112.399	H2	C1	H3	107.734
H2	C1	H4	107.734	H2	C1	C5	111.083
H3	C1	H4	107.677	H3	C1	C5	111.221
H4	C1	C5	111.221	C5	C8	H9	111.299
C5	C8	H10	111.299	C5	C8	C11	114.916
H6	C5	H7	105.860	H6	C5	C8	108.991
H7	C5	C8	108.991	C8	C11	H12	115.502
C8	C11	O13	124.688	H9	C8	H10	104.872
H9	C8	C11	106.920	H10	C8	C11	106.920
H12	C11	O13	119.810

All results from a given calculation for CHOCH₂CH₂CH₃ (Butanal)

using model chemistry: wB97X-D/aug-cc-pVTZ

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	-0.971
2	H	0.246
3	H	0.265
4	H	0.265
5	C	-0.203
6	H	0.239
7	H	0.239
8	C	-0.271
9	H	0.285
10	H	0.285
11	C	-0.018
12	H	0.378
13	O	-0.740

	x	y	z	Total
	1.920	1.934	0.000	2.725
CHELPG
AIM
ESP

	x	y	z
x	9.213	-0.070	0.000
y	-0.070	8.184	0.000
z	0.000	0.000	6.539

<r²>	154.621
(<r²>)^1/2	12.435

All results from a given calculation for CHOCH2CH2CH3 (Butanal)

using model chemistry: wB97X-D/aug-cc-pVTZ

States and conformations

All results from a given calculation for CHOCH₂CH₂CH₃ (Butanal)