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	hartrees
Energy at 0K	-232.458965
Energy at 298.15K	-232.467534
Nuclear repulsion energy	171.435416

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3116	2985	37.59
2	A'	3061	2932	19.93
3	A'	3042	2914	25.73
4	A'	3009	2883	23.54
5	A'	2891	2769	158.49
6	A'	1833	1756	141.20
7	A'	1537	1473	4.89
8	A'	1518	1455	2.47
9	A'	1481	1418	12.73
10	A'	1445	1384	1.25
11	A'	1437	1377	6.70
12	A'	1416	1356	18.26
13	A'	1328	1272	3.91
14	A'	1142	1094	11.71
15	A'	1056	1012	0.37
16	A'	968	927	7.36
17	A'	861	825	7.84
18	A'	696	666	13.93
19	A'	346	331	0.83
20	A'	197	189	8.35
21	A"	3111	2981	63.26
22	A"	3087	2957	0.03
23	A"	3032	2904	11.03
24	A"	1531	1467	6.23
25	A"	1336	1280	0.17
26	A"	1267	1214	0.05
27	A"	1166	1117	0.15
28	A"	955	914	0.08
29	A"	796	762	1.72
30	A"	677	649	3.10
31	A"	249	239	0.03
32	A"	175	167	1.20
33	A"	80	76	1.71

Atom	x (Å)	y (Å)	z (Å)
C1	2.287	-0.368	0.000
H2	2.809	-1.332	0.000
H3	2.619	0.189	0.885
H4	2.619	0.189	-0.885
C5	0.769	-0.565	0.000
H6	0.464	-1.153	-0.874
H7	0.464	-1.153	0.874
C8	0.000	0.757	0.000
H9	0.266	1.376	0.872
H10	0.266	1.376	-0.872
C11	-1.504	0.605	0.000
H12	-2.070	1.566	0.000
O13	-2.093	-0.453	0.000

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	C11	H12	O13
C1		1.0956	1.0971	1.0971	1.5314	2.1687	2.1687	2.5490	2.8092	2.8092	3.9142	4.7672	4.3813
H2	1.0956		1.7696	1.7696	2.1798	2.5090	2.5090	3.5004	3.8162	3.8162	4.7281	5.6746	4.9804
H3	1.0971	1.7696		1.7697	2.1853	3.0884	2.5387	2.8221	2.6359	3.1678	4.2373	4.9663	4.8374
H4	1.0971	1.7696	1.7697		2.1853	2.5387	3.0884	2.8221	3.1678	2.6359	4.2373	4.9663	4.8374
C5	1.5314	2.1798	2.1853	2.1853		1.0965	1.0965	1.5293	2.1872	2.1872	2.5563	3.5494	2.8640
H6	2.1687	2.5090	3.0884	2.5387	1.0965		1.7480	2.1512	3.0802	2.5374	2.7802	3.8181	2.7917
H7	2.1687	2.5090	2.5387	3.0884	1.0965	1.7480		2.1512	2.5374	3.0802	2.7802	3.8181	2.7917
C8	2.5490	3.5004	2.8221	2.8221	1.5293	2.1512	2.1512		1.1024	1.1024	1.5117	2.2224	2.4180
H9	2.8092	3.8162	2.6359	3.1678	2.1872	3.0802	2.5374	1.1024		1.7444	2.1184	2.5004	3.1103
H10	2.8092	3.8162	3.1678	2.6359	2.1872	2.5374	3.0802	1.1024	1.7444		2.1184	2.5004	3.1103
C11	3.9142	4.7281	4.2373	4.2373	2.5563	2.7802	2.7802	1.5117	2.1184	2.1184		1.1148	1.2116
H12	4.7672	5.6746	4.9663	4.9663	3.5494	3.8181	3.8181	2.2224	2.5004	2.5004	1.1148		2.0192
O13	4.3813	4.9804	4.8374	4.8374	2.8640	2.7917	2.7917	2.4180	3.1103	3.1103	1.2116	2.0192

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.138	C1	C5	H7	110.138
C1	C5	C8	112.784	H2	C1	H3	107.616
H2	C1	H4	107.616	H2	C1	C5	111.067
H3	C1	H4	107.515	H3	C1	C5	111.417
H4	C1	C5	111.417	C5	C8	H9	111.396
C5	C8	H10	111.396	C5	C8	C11	114.412
H6	C5	H7	105.711	H6	C5	C8	108.907
H7	C5	C8	108.907	C8	C11	H12	114.754
C8	C11	O13	124.856	H9	C8	H10	104.593
H9	C8	C11	107.230	H10	C8	C11	107.230
H12	C11	O13	120.390

All results from a given calculation for CHOCH₂CH₂CH₃ (Butanal)

using model chemistry: B3LYPultrafine/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
1	C	-0.447
2	H	0.150
3	H	0.142
4	H	0.142
5	C	-0.243
6	H	0.153
7	H	0.153
8	C	-0.342
9	H	0.160
10	H	0.160
11	C	0.252
12	H	0.103
13	O	-0.382

	x	y	z	Total
	1.726	1.814	0.000	2.504
CHELPG
AIM
ESP

	x	y	z
x	7.591	-0.088	0.000
y	-0.088	6.924	0.000
z	0.000	0.000	5.314

<r²>	155.721
(<r²>)^1/2	12.479

All results from a given calculation for CHOCH2CH2CH3 (Butanal)

using model chemistry: B3LYPultrafine/6-31G*

States and conformations

All results from a given calculation for CHOCH₂CH₂CH₃ (Butanal)