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	hartrees
Energy at 0K	-231.017728
Energy at 298.15K	-231.026580
Nuclear repulsion energy	172.422661

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3234	2945	55.69
2	A'	3192	2907	15.85
3	A'	3159	2877	39.97
4	A'	3150	2868	41.94
5	A'	3090	2813	104.59
6	A'	1979	1802	231.69
7	A'	1606	1462	6.68
8	A'	1587	1445	1.22
9	A'	1559	1420	8.74
10	A'	1535	1398	13.04
11	A'	1521	1385	8.12
12	A'	1513	1377	11.89
13	A'	1417	1291	1.34
14	A'	1214	1106	10.70
15	A'	1115	1015	0.82
16	A'	1028	936	6.25
17	A'	916	834	2.82
18	A'	737	671	23.93
19	A'	368	335	1.24
20	A'	207	189	10.18
21	A"	3240	2951	82.02
22	A"	3209	2922	8.52
23	A"	3175	2891	14.69
24	A"	1594	1452	6.00
25	A"	1421	1294	0.19
26	A"	1353	1232	0.01
27	A"	1259	1146	0.00
28	A"	1024	933	0.07
29	A"	847	771	0.74
30	A"	720	656	1.84
31	A"	263	240	0.01
32	A"	180	164	4.11
33	A"	88	80	3.35

Atom	x (Å)	y (Å)	z (Å)
C1	2.283	-0.367	0.000
H2	2.805	-1.324	0.000
H3	2.607	0.189	0.882
H4	2.607	0.189	-0.882
C5	0.769	-0.575	0.000
H6	0.475	-1.159	-0.872
H7	0.475	-1.159	0.872
C8	0.000	0.742	0.000
H9	0.260	1.354	0.871
H10	0.260	1.354	-0.871
C11	-1.500	0.603	0.000
H12	-2.055	1.557	0.000
O13	-2.093	-0.428	0.000

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	C11	H12	O13
C1		1.0903	1.0921	1.0921	1.5277	2.1578	2.1578	2.5376	2.7947	2.7947	3.9047	4.7445	4.3759
H2	1.0903		1.7625	1.7625	2.1691	2.4931	2.4931	3.4835	3.7953	3.7953	4.7160	5.6489	4.9789
H3	1.0921	1.7625		1.7645	2.1772	3.0727	2.5229	2.8074	2.6205	3.1528	4.2211	4.9377	4.8218
H4	1.0921	1.7625	1.7645		2.1772	2.5229	3.0727	2.8074	3.1528	2.6205	4.2211	4.9377	4.8218
C5	1.5277	2.1691	2.1772	2.1772		1.0901	1.0901	1.5250	2.1764	2.1764	2.5563	3.5378	2.8657
H6	2.1578	2.4931	3.0727	2.5229	1.0901		1.7437	2.1450	3.0657	2.5223	2.7864	3.8125	2.8086
H7	2.1578	2.4931	2.5229	3.0727	1.0901	1.7437		2.1450	2.5223	3.0657	2.7864	3.8125	2.8086
C8	2.5376	3.4835	2.8074	2.8074	1.5250	2.1450	2.1450		1.0953	1.0953	1.5064	2.2102	2.3978
H9	2.7947	3.7953	2.6205	3.1528	2.1764	3.0657	2.5223	1.0953		1.7415	2.1021	2.4810	3.0769
H10	2.7947	3.7953	3.1528	2.6205	2.1764	2.5223	3.0657	1.0953	1.7415		2.1021	2.4810	3.0769
C11	3.9047	4.7160	4.2211	4.2211	2.5563	2.7864	2.7864	1.5064	2.1021	2.1021		1.1036	1.1890
H12	4.7445	5.6489	4.9377	4.9377	3.5378	3.8125	3.8125	2.2102	2.4810	2.4810	1.1036		1.9849
O13	4.3759	4.9789	4.8218	4.8218	2.8657	2.8086	2.8086	2.3978	3.0769	3.0769	1.1890	1.9849

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.901	C1	C5	H7	109.901
C1	C5	C8	112.457	H2	C1	H3	107.723
H2	C1	H4	107.723	H2	C1	C5	110.789
H3	C1	H4	107.777	H3	C1	C5	111.330
H4	C1	C5	111.330	C5	C8	H9	111.261
C5	C8	H10	111.261	C5	C8	C11	114.967
H6	C5	H7	106.216	H6	C5	C8	109.083
H7	C5	C8	109.083	C8	C11	H12	114.859
C8	C11	O13	125.234	H9	C8	H10	105.307
H9	C8	C11	106.728	H10	C8	C11	106.728
H12	C11	O13	119.908

All results from a given calculation for CHOCH₂CH₂CH₃ (Butanal)

using model chemistry: HF/aug-cc-pVDZ

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	0.460
2	H	-0.066
3	H	-0.078
4	H	-0.078
5	C	0.288
6	H	-0.153
7	H	-0.153
8	C	-0.080
9	H	-0.072
10	H	-0.072
11	C	0.796
12	H	-0.131
13	O	-0.660

	x	y	z	Total
	1.996	2.175	0.000	2.952
CHELPG
AIM
ESP

	x	y	z
x	8.507	-0.041	0.000
y	-0.041	7.660	0.000
z	0.000	0.000	6.212

<r²>	155.411
(<r²>)^1/2	12.466

All results from a given calculation for CHOCH2CH2CH3 (Butanal)

using model chemistry: HF/aug-cc-pVDZ

States and conformations

All results from a given calculation for CHOCH₂CH₂CH₃ (Butanal)