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	hartrees
Energy at 0K	-232.063397
Energy at 298.15K	-232.072095
HF Energy	-231.070967
Nuclear repulsion energy	173.181819

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3168	3008	24.26
2	A'	3114	2956	13.77
3	A'	3088	2932	20.46
4	A'	3067	2912	17.86
5	A'	2962	2812	129.35
6	A'	1786	1695	105.18
7	A'	1532	1455	6.49
8	A'	1513	1437	2.81
9	A'	1471	1397	12.03
10	A'	1444	1371	7.05
11	A'	1428	1356	6.73
12	A'	1415	1343	13.41
13	A'	1324	1257	6.42
14	A'	1160	1101	8.88
15	A'	1087	1032	0.10
16	A'	986	936	6.21
17	A'	881	837	7.89
18	A'	708	672	13.77
19	A'	349	331	0.77
20	A'	195	185	7.80
21	A"	3161	3001	39.21
22	A"	3138	2979	0.48
23	A"	3091	2935	5.48
24	A"	1530	1453	7.42
25	A"	1342	1274	0.20
26	A"	1269	1205	0.07
27	A"	1169	1110	0.08
28	A"	967	918	0.04
29	A"	801	761	1.00
30	A"	680	646	3.26
31	A"	265	252	0.01
32	A"	184	174	1.90
33	A"	88	84	1.86

Atom	x (Å)	y (Å)	z (Å)
C1	2.259	-0.338	0.000
H2	2.790	-1.284	0.000
H3	2.570	0.221	0.878
H4	2.570	0.221	-0.878
C5	0.759	-0.556	0.000
H6	0.463	-1.136	-0.869
H7	0.463	-1.136	0.869
C8	0.000	0.750	0.000
H9	0.260	1.358	0.868
H10	0.260	1.358	-0.868
C11	-1.489	0.587	0.000
H12	-2.053	1.535	0.000
O13	-2.062	-0.474	0.000

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	C11	H12	O13
C1		1.0850	1.0863	1.0863	1.5159	2.1482	2.1482	2.5075	2.7612	2.7612	3.8605	4.7008	4.3228
H2	1.0850		1.7561	1.7561	2.1581	2.4880	2.4880	3.4533	3.7596	3.7596	4.6706	5.6037	4.9193
H3	1.0863	1.7561		1.7555	2.1578	3.0546	2.5061	2.7673	2.5749	3.1108	4.1695	4.8857	4.7656
H4	1.0863	1.7561	1.7555		2.1578	2.5061	3.0546	2.7673	3.1108	2.5749	4.1695	4.8857	4.7656
C5	1.5159	2.1581	2.1578	2.1578		1.0855	1.0855	1.5109	2.1597	2.1597	2.5218	3.5036	2.8217
H6	2.1482	2.4880	3.0546	2.5061	1.0855		1.7373	2.1283	3.0458	2.5023	2.7454	3.7710	2.7515
H7	2.1482	2.4880	2.5061	3.0546	1.0855	1.7373		2.1283	2.5023	3.0458	2.7454	3.7710	2.7515
C8	2.5075	3.4533	2.7673	2.7673	1.5109	2.1283	2.1283		1.0906	1.0906	1.4982	2.1975	2.3981
H9	2.7612	3.7596	2.5749	3.1108	2.1597	3.0458	2.5023	1.0906		1.7358	2.0993	2.4767	3.0822
H10	2.7612	3.7596	3.1108	2.5749	2.1597	2.5023	3.0458	1.0906	1.7358		2.0993	2.4767	3.0822
C11	3.8605	4.6706	4.1695	4.1695	2.5218	2.7454	2.7454	1.4982	2.0993	2.0993		1.1026	1.2057
H12	4.7008	5.6037	4.8857	4.8857	3.5036	3.7710	3.7710	2.1975	2.4767	2.4767	1.1026		2.0088
O13	4.3228	4.9193	4.7656	4.7656	2.8217	2.7515	2.7515	2.3981	3.0822	3.0822	1.2057	2.0088

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.236	C1	C5	H7	110.236
C1	C5	C8	111.881	H2	C1	H3	107.953
H2	C1	H4	107.953	H2	C1	C5	111.065
H3	C1	H4	107.806	H3	C1	C5	110.962
H4	C1	C5	110.962	C5	C8	H9	111.205
C5	C8	H10	111.205	C5	C8	C11	113.873
H6	C5	H7	106.298	H6	C5	C8	109.011
H7	C5	C8	109.011	C8	C11	H12	114.469
C8	C11	O13	124.625	H9	C8	H10	105.452
H9	C8	C11	107.326	H10	C8	C11	107.326
H12	C11	O13	120.905

All results from a given calculation for CHOCH₂CH₂CH₃ (Butanal)

using model chemistry: MP2=FULL/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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All results from a given calculation for CHOCH2CH2CH3 (Butanal)

using model chemistry: MP2=FULL/cc-pVTZ

States and conformations

All results from a given calculation for CHOCH₂CH₂CH₃ (Butanal)