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	hartrees
Energy at 0K	-232.208792
Energy at 298.15K	-232.217283
Nuclear repulsion energy	171.058215

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3038	3007	39.90
2	A'	2982	2951	22.28
3	A'	2963	2932	29.16
4	A'	2930	2900	25.83
5	A'	2760	2731	197.91
6	A'	1763	1744	147.69
7	A'	1476	1460	8.76
8	A'	1456	1441	3.67
9	A'	1412	1397	16.76
10	A'	1382	1367	2.67
11	A'	1374	1360	6.85
12	A'	1355	1341	22.04
13	A'	1275	1262	10.46
14	A'	1109	1098	11.51
15	A'	1039	1028	0.19
16	A'	942	932	6.72
17	A'	838	829	11.26
18	A'	682	675	11.75
19	A'	339	335	0.52
20	A'	189	187	8.05
21	A"	3034	3002	64.45
22	A"	3007	2976	0.39
23	A"	2952	2921	10.72
24	A"	1473	1458	9.81
25	A"	1297	1283	0.20
26	A"	1221	1208	0.11
27	A"	1115	1103	0.00
28	A"	923	913	0.01
29	A"	765	757	1.85
30	A"	643	637	5.00
31	A"	249	247	0.05
32	A"	185	183	0.99
33	A"	75	75	1.51

Atom	x (Å)	y (Å)	z (Å)
C1	2.290	-0.366	0.000
H2	2.821	-1.330	0.000
H3	2.626	0.195	0.888
H4	2.626	0.195	-0.888
C5	0.773	-0.566	0.000
H6	0.467	-1.161	-0.876
H7	0.467	-1.161	0.876
C8	0.000	0.751	0.000
H9	0.267	1.380	0.874
H10	0.267	1.380	-0.874
C11	-1.505	0.605	0.000
H12	-2.070	1.578	0.000
O13	-2.103	-0.452	0.000

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	C11	H12	O13
C1		1.1009	1.1026	1.1026	1.5299	2.1739	2.1739	2.5478	2.8115	2.8115	3.9169	4.7741	4.3939
H2	1.1009		1.7757	1.7757	2.1851	2.5175	2.5175	3.5053	3.8251	3.8251	4.7384	5.6905	5.0012
H3	1.1026	1.7757		1.7767	2.1907	3.1006	2.5495	2.8271	2.6399	3.1738	4.2445	4.9754	4.8545
H4	1.1026	1.7757	1.7767		2.1907	2.5495	3.1006	2.8271	3.1738	2.6399	4.2445	4.9754	4.8545
C5	1.5299	2.1851	2.1907	2.1907		1.1028	1.1028	1.5273	2.1927	2.1927	2.5614	3.5617	2.8786
H6	2.1739	2.5175	3.1006	2.5495	1.1028		1.7528	2.1544	3.0919	2.5491	2.7879	3.8352	2.8060
H7	2.1739	2.5175	2.5495	3.1006	1.1028	1.7528		2.1544	2.5491	3.0919	2.7879	3.8352	2.8060
C8	2.5478	3.5053	2.8271	2.8271	1.5273	2.1544	2.1544		1.1092	1.1092	1.5116	2.2295	2.4225
H9	2.8115	3.8251	2.6399	3.1738	2.1927	3.0919	2.5491	1.1092		1.7471	2.1217	2.5028	3.1200
H10	2.8115	3.8251	3.1738	2.6399	2.1927	2.5491	3.0919	1.1092	1.7471		2.1217	2.5028	3.1200
C11	3.9169	4.7384	4.2445	4.2445	2.5614	2.7879	2.7879	1.5116	2.1217	2.1217		1.1259	1.2144
H12	4.7741	5.6905	4.9754	4.9754	3.5617	3.8352	3.8352	2.2295	2.5028	2.5028	1.1259		2.0306
O13	4.3939	5.0012	4.8545	4.8545	2.8786	2.8060	2.8060	2.4225	3.1200	3.1200	1.2144	2.0306

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.273	C1	C5	H7	110.273
C1	C5	C8	112.890	H2	C1	H3	107.384
H2	C1	H4	107.384	H2	C1	C5	111.270
H3	C1	H4	107.351	H3	C1	C5	111.608
H4	C1	C5	111.608	C5	C8	H9	111.557
C5	C8	H10	111.557	C5	C8	C11	114.886
H6	C5	H7	105.263	H6	C5	C8	108.923
H7	C5	C8	108.923	C8	C11	H12	114.622
C8	C11	O13	125.055	H9	C8	H10	103.914
H9	C8	C11	107.109	H10	C8	C11	107.109
H12	C11	O13	120.323

All results from a given calculation for CHOCH₂CH₂CH₃ (Butanal)

using model chemistry: PBEPBE/6-311G*

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	-0.638
2	H	0.223
3	H	0.213
4	H	0.213
5	C	-0.428
6	H	0.225
7	H	0.225
8	C	-0.500
9	H	0.232
10	H	0.232
11	C	0.101
12	H	0.151
13	O	-0.248

	x	y	z	Total
	1.706	1.710	0.000	2.415
CHELPG
AIM
ESP

	x	y	z
x	8.522	-0.167	0.000
y	-0.167	7.728	0.000
z	0.000	0.000	5.850

<r²>	156.741
(<r²>)^1/2	12.520

All results from a given calculation for CHOCH2CH2CH3 (Butanal)

using model chemistry: PBEPBE/6-311G*

States and conformations

All results from a given calculation for CHOCH₂CH₂CH₃ (Butanal)