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	hartrees
Energy at 0K	-231.766956
Energy at 298.15K	-231.775642
HF Energy	-230.997301
Nuclear repulsion energy	172.344125

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3227	3016	27.01
2	A'	3151	2944	15.63
3	A'	3127	2922	21.57
4	A'	3102	2899	16.77
5	A'	3001	2804	138.72
6	A'	1793	1675	85.05
7	A'	1568	1465	3.98
8	A'	1548	1446	2.63
9	A'	1512	1413	10.70
10	A'	1472	1375	3.06
11	A'	1461	1365	2.69
12	A'	1444	1350	16.64
13	A'	1349	1261	4.65
14	A'	1173	1096	10.16
15	A'	1098	1026	0.15
16	A'	994	929	5.69
17	A'	891	832	7.16
18	A'	708	662	13.49
19	A'	355	332	0.94
20	A'	203	190	8.03
21	A"	3224	3012	45.80
22	A"	3200	2990	2.09
23	A"	3149	2942	8.05
24	A"	1564	1461	5.90
25	A"	1363	1274	0.23
26	A"	1294	1209	0.04
27	A"	1188	1110	0.00
28	A"	972	908	0.02
29	A"	812	759	1.02
30	A"	692	647	2.72
31	A"	261	244	0.03
32	A"	172	161	1.42
33	A"	85	79	1.69

Atom	x (Å)	y (Å)	z (Å)
C1	2.268	-0.349	0.000
H2	2.794	-1.302	0.000
H3	2.588	0.208	0.880
H4	2.588	0.208	-0.880
C5	0.760	-0.553	0.000
H6	0.458	-1.136	-0.870
H7	0.458	-1.136	0.870
C8	0.000	0.762	0.000
H9	0.264	1.372	0.870
H10	0.264	1.372	-0.870
C11	-1.495	0.597	0.000
H12	-2.075	1.538	0.000
O13	-2.067	-0.483	0.000

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	C11	H12	O13
C1		1.0879	1.0891	1.0891	1.5220	2.1568	2.1568	2.5259	2.7814	2.7814	3.8802	4.7357	4.3378
H2	1.0879		1.7595	1.7595	2.1669	2.4978	2.4978	3.4733	3.7822	3.7822	4.6899	5.6364	4.9295
H3	1.0891	1.7595		1.7594	2.1663	3.0661	2.5179	2.7886	2.5988	3.1327	4.1941	4.9279	4.7876
H4	1.0891	1.7595	1.7594		2.1663	2.5179	3.0661	2.7886	3.1327	2.5988	4.1941	4.9279	4.7876
C5	1.5220	2.1669	2.1663	2.1663		1.0895	1.0895	1.5191	2.1702	2.1702	2.5313	3.5230	2.8284
H6	2.1568	2.4978	3.0661	2.5179	1.0895		1.7397	2.1372	3.0582	2.5154	2.7517	3.7844	2.7496
H7	2.1568	2.4978	2.5179	3.0661	1.0895	1.7397		2.1372	2.5154	3.0582	2.7517	3.7844	2.7496
C8	2.5259	3.4733	2.7886	2.7886	1.5191	2.1372	2.1372		1.0947	1.0947	1.5038	2.2155	2.4136
H9	2.7814	3.7822	2.5988	3.1327	2.1702	3.0582	2.5154	1.0947		1.7392	2.1098	2.5013	3.1043
H10	2.7814	3.7822	3.1327	2.5988	2.1702	2.5154	3.0582	1.0947	1.7392		2.1098	2.5013	3.1043
C11	3.8802	4.6899	4.1941	4.1941	2.5313	2.7517	2.7517	1.5038	2.1098	2.1098		1.1055	1.2227
H12	4.7357	5.6364	4.9279	4.9279	3.5230	3.7844	3.7844	2.2155	2.5013	2.5013	1.1055		2.0212
O13	4.3378	4.9295	4.7876	4.7876	2.8284	2.7496	2.7496	2.4136	3.1043	3.1043	1.2227	2.0212

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.265	C1	C5	H7	110.265
C1	C5	C8	112.318	H2	C1	H3	107.842
H2	C1	H4	107.842	H2	C1	C5	111.166
H3	C1	H4	107.749	H3	C1	C5	111.043
H4	C1	C5	111.043	C5	C8	H9	111.215
C5	C8	H10	111.215	C5	C8	C11	113.720
H6	C5	H7	105.958	H6	C5	C8	108.910
H7	C5	C8	108.910	C8	C11	H12	115.370
C8	C11	O13	124.231	H9	C8	H10	105.189
H9	C8	C11	107.525	H10	C8	C11	107.525
H12	C11	O13	120.399

All results from a given calculation for CHOCH₂CH₂CH₃ (Butanal)

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

using model chemistry: MP2=FULL/6-31G**

States and conformations

All results from a given calculation for CHOCH₂CH₂CH₃ (Butanal)