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	hartrees
Energy at 0K	-231.713040
Energy at 298.15K	-231.721724
HF Energy	-230.985281
Nuclear repulsion energy	172.047805

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3180	2985	29.73
2	A'	3120	2928	15.12
3	A'	3096	2906	21.49
4	A'	3073	2885	19.29
5	A'	2998	2814	115.90
6	A'	1886	1770	111.08
7	A'	1568	1472	6.79
8	A'	1553	1458	2.14
9	A'	1526	1432	11.37
10	A'	1480	1389	6.91
11	A'	1475	1384	3.66
12	A'	1460	1370	14.37
13	A'	1359	1276	5.55
14	A'	1175	1103	11.18
15	A'	1097	1030	0.13
16	A'	1001	939	5.37
17	A'	895	840	4.97
18	A'	714	670	16.50
19	A'	358	336	1.12
20	A'	207	194	8.70
21	A"	3176	2981	51.71
22	A"	3154	2961	0.28
23	A"	3106	2915	8.93
24	A"	1561	1465	7.33
25	A"	1363	1280	0.20
26	A"	1299	1219	0.09
27	A"	1200	1126	0.00
28	A"	978	918	0.00
29	A"	818	768	0.97
30	A"	700	657	3.45
31	A"	254	239	0.02
32	A"	170	159	2.06
33	A"	87	81	1.99

Atom	x (Å)	y (Å)	z (Å)
C1	2.274	-0.359	0.000
H2	2.799	-1.319	0.000
H3	2.597	0.200	0.885
H4	2.597	0.200	-0.885
C5	0.759	-0.561	0.000
H6	0.455	-1.146	-0.874
H7	0.455	-1.146	0.874
C8	0.000	0.762	0.000
H9	0.270	1.374	0.874
H10	0.270	1.374	-0.874
C11	-1.499	0.601	0.000
H12	-2.084	1.544	0.000
O13	-2.070	-0.468	0.000

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	C11	H12	O13
C1		1.0941	1.0955	1.0955	1.5280	2.1659	2.1659	2.5350	2.7898	2.7898	3.8934	4.7550	4.3455
H2	1.0941		1.7694	1.7694	2.1756	2.5069	2.5069	3.4874	3.7961	3.7961	4.7073	5.6598	4.9426
H3	1.0955	1.7694		1.7697	2.1773	3.0814	2.5301	2.8008	2.6069	3.1446	4.2103	4.9500	4.7976
H4	1.0955	1.7694	1.7697		2.1773	2.5301	3.0814	2.8008	3.1446	2.6069	4.2103	4.9500	4.7976
C5	1.5280	2.1756	2.1773	2.1773		1.0950	1.0950	1.5254	2.1788	2.1788	2.5400	3.5374	2.8311
H6	2.1659	2.5069	3.0814	2.5301	1.0950		1.7482	2.1479	3.0728	2.5273	2.7638	3.8011	2.7573
H7	2.1659	2.5069	2.5301	3.0814	1.0950	1.7482		2.1479	2.5273	3.0728	2.7638	3.8011	2.7573
C8	2.5350	3.4874	2.8008	2.8008	1.5254	2.1479	2.1479		1.1003	1.1003	1.5080	2.2258	2.4084
H9	2.7898	3.7961	2.6069	3.1446	2.1788	3.0728	2.5273	1.1003		1.7474	2.1191	2.5164	3.1038
H10	2.7898	3.7961	3.1446	2.6069	2.1788	2.5273	3.0728	1.1003	1.7474		2.1191	2.5164	3.1038
C11	3.8934	4.7073	4.2103	4.2103	2.5400	2.7638	2.7638	1.5080	2.1191	2.1191		1.1091	1.2123
H12	4.7550	5.6598	4.9500	4.9500	3.5374	3.8011	3.8011	2.2258	2.5164	2.5164	1.1091		2.0120
O13	4.3455	4.9426	4.7976	4.7976	2.8311	2.7573	2.7573	2.4084	3.1038	3.1038	1.2123	2.0120

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.233	C1	C5	H7	110.233
C1	C5	C8	112.248	H2	C1	H3	107.825
H2	C1	H4	107.825	H2	C1	C5	111.058
H3	C1	H4	107.747	H3	C1	C5	111.115
H4	C1	C5	111.115	C5	C8	H9	111.128
C5	C8	H10	111.128	C5	C8	C11	113.724
H6	C5	H7	105.923	H6	C5	C8	108.997
H7	C5	C8	108.997	C8	C11	H12	115.685
C8	C11	O13	124.223	H9	C8	H10	105.133
H9	C8	C11	107.641	H10	C8	C11	107.641
H12	C11	O13	120.091

All results from a given calculation for CHOCH₂CH₂CH₃ (Butanal)

using model chemistry: MP3/6-31G*

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: MP3/6-31G*

States and conformations

All results from a given calculation for CHOCH₂CH₂CH₃ (Butanal)