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	hartrees
Energy at 0K	-42.311330
Energy at 298.15K	-42.320116
Nuclear repulsion energy	96.847247

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3247	2933	75.80
2	A'	3211	2901	18.13
3	A'	3176	2870	57.11
4	A'	3170	2864	46.71
5	A'	3117	2816	123.78
6	A'	1972	1781	236.58
7	A'	1639	1480	5.30
8	A'	1621	1464	1.58
9	A'	1597	1442	9.84
10	A'	1557	1407	7.00
11	A'	1542	1393	1.96
12	A'	1529	1381	22.76
13	A'	1430	1292	1.32
14	A'	1216	1098	10.03
15	A'	1108	1001	1.50
16	A'	1021	923	5.45
17	A'	911	823	2.41
18	A'	730	659	24.15
19	A'	364	329	1.26
20	A'	206	186	10.08
21	A"	3260	2945	106.36
22	A"	3227	2915	14.62
23	A"	3197	2888	20.71
24	A"	1629	1472	5.71
25	A"	1433	1295	0.34
26	A"	1363	1232	0.00
27	A"	1265	1143	0.00
28	A"	1023	924	0.39
29	A"	848	766	0.53
30	A"	723	653	1.21
31	A"	257	232	0.03
32	A"	168	152	3.45
33	A"	85	77	3.67

Atom	x (Å)	y (Å)	z (Å)
C1	2.237	-0.468	0.000
H2	2.717	-1.444	0.000
H3	2.584	0.071	0.879
H4	2.584	0.071	-0.879
C5	0.707	-0.612	0.000
H6	0.388	-1.180	-0.869
H7	0.388	-1.180	0.869
C8	0.000	0.749	0.000
H9	0.288	1.344	0.868
H10	0.288	1.344	-0.868
C11	-1.516	0.672	0.000
H12	-2.030	1.645	0.000
O13	-2.153	-0.339	0.000

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	C11	H12	O13
C1		1.0871	1.0885	1.0885	1.5361	2.1630	2.1630	2.5463	2.7988	2.7988	3.9221	4.7607	4.3920
H2	1.0871		1.7563	1.7563	2.1749	2.4993	2.4993	3.4910	3.7975	3.7975	4.7321	5.6626	4.9940
H3	1.0885	1.7563		1.7581	2.1824	3.0734	2.5277	2.8127	2.6253	3.1537	4.2365	4.9535	4.8362
H4	1.0885	1.7563	1.7581		2.1824	2.5277	3.0734	2.8127	3.1537	2.6253	4.2365	4.9535	4.8362
C5	1.5361	2.1749	2.1824	2.1824		1.0865	1.0865	1.5333	2.1801	2.1801	2.5672	3.5469	2.8737
H6	2.1630	2.4993	3.0734	2.5277	1.0865		1.7385	2.1512	3.0659	2.5259	2.7951	3.8186	2.8150
H7	2.1630	2.4993	2.5277	3.0734	1.0865	1.7385		2.1512	2.5259	3.0659	2.7951	3.8186	2.8150
C8	2.5463	3.4910	2.8127	2.8127	1.5333	2.1512	2.1512		1.0913	1.0913	1.5180	2.2185	2.4125
H9	2.7988	3.7975	2.6253	3.1537	2.1801	3.0659	2.5259	1.0913		1.7368	2.1121	2.4933	3.0897
H10	2.7988	3.7975	3.1537	2.6253	2.1801	2.5259	3.0659	1.0913	1.7368		2.1121	2.4933	3.0897
C11	3.9221	4.7321	4.2365	4.2365	2.5672	2.7951	2.7951	1.5180	2.1121	2.1121		1.1000	1.1948
H12	4.7607	5.6626	4.9535	4.9535	3.5469	3.8186	3.8186	2.2185	2.4933	2.4933	1.1000		1.9872
O13	4.3920	4.9940	4.8362	4.8362	2.8737	2.8150	2.8150	2.4125	3.0897	3.0897	1.1948	1.9872

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.943	C1	C5	H7	109.943
C1	C5	C8	112.113	H2	C1	H3	107.665
H2	C1	H4	107.665	H2	C1	C5	110.858
H3	C1	H4	107.729	H3	C1	C5	111.373
H4	C1	C5	111.373	C5	C8	H9	111.213
C5	C8	H10	111.213	C5	C8	C11	114.565
H6	C5	H7	106.260	H6	C5	C8	109.203
H7	C5	C8	109.203	C8	C11	H12	114.922
C8	C11	O13	125.142	H9	C8	H10	105.442
H9	C8	C11	106.939	H10	C8	C11	106.939
H12	C11	O13	119.936

All results from a given calculation for CHOCH₂CH₂CH₃ (Butanal)

using model chemistry: HF/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	-0.509
2	H	0.179
3	H	0.150
4	H	0.150
5	C	-0.238
6	H	0.159
7	H	0.159
8	C	-0.329
9	H	0.169
10	H	0.169
11	C	0.183
12	H	0.124
13	O	-0.367

	x	y	z	Total
	2.024	2.126	0.000	2.936
CHELPG
AIM
ESP

	x	y	z
x	7.495	-0.012	0.000
y	-0.012	7.140	0.000
z	0.000	0.000	5.679

<r²>	127.998
(<r²>)^1/2	11.314

All results from a given calculation for CHOCH2CH2CH3 (Butanal)

using model chemistry: HF/CEP-121G*

States and conformations

All results from a given calculation for CHOCH₂CH₂CH₃ (Butanal)