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	hartrees
Energy at 0K	-231.720573
Energy at 298.15K	-231.729249
HF Energy	-230.984833
Nuclear repulsion energy	171.837143

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3155	2986	30.70
2	A'	3094	2928	15.72
3	A'	3071	2906	22.37
4	A'	3050	2887	19.86
5	A'	2974	2815	118.54
6	A'	1867	1768	101.81
7	A'	1561	1477	6.58
8	A'	1546	1463	2.00
9	A'	1521	1439	10.62
10	A'	1475	1396	6.85
11	A'	1468	1389	1.89
12	A'	1454	1376	14.70
13	A'	1356	1284	5.36
14	A'	1172	1109	10.85
15	A'	1094	1035	0.12
16	A'	998	944	5.26
17	A'	892	844	5.04
18	A'	711	673	16.00
19	A'	357	338	1.07
20	A'	206	195	8.47
21	A"	3151	2983	53.28
22	A"	3129	2962	0.40
23	A"	3083	2918	9.16
24	A"	1554	1471	6.99
25	A"	1359	1286	0.20
26	A"	1295	1226	0.09
27	A"	1195	1131	0.00
28	A"	975	922	0.00
29	A"	815	772	0.97
30	A"	698	661	3.18
31	A"	255	241	0.02
32	A"	169	160	2.03
33	A"	89	84	1.94

Atom	x (Å)	y (Å)	z (Å)
C1	2.279	-0.361	0.000
H2	2.805	-1.323	0.000
H3	2.604	0.198	0.886
H4	2.604	0.198	-0.886
C5	0.762	-0.562	0.000
H6	0.458	-1.149	-0.875
H7	0.458	-1.149	0.875
C8	0.000	0.761	0.000
H9	0.269	1.375	0.875
H10	0.269	1.375	-0.875
C11	-1.501	0.604	0.000
H12	-2.086	1.548	0.000
O13	-2.078	-0.466	0.000

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	C11	H12	O13
C1		1.0963	1.0975	1.0975	1.5296	2.1682	2.1682	2.5401	2.7963	2.7963	3.9012	4.7640	4.3578
H2	1.0963		1.7720	1.7720	2.1797	2.5104	2.5104	3.4943	3.8046	3.8046	4.7173	5.6711	4.9572
H3	1.0975	1.7720		1.7724	2.1809	3.0862	2.5342	2.8081	2.6152	3.1529	4.2198	4.9605	4.8114
H4	1.0975	1.7720	1.7724		2.1809	2.5342	3.0862	2.8081	3.1529	2.6152	4.2198	4.9605	4.8114
C5	1.5296	2.1797	2.1809	2.1809		1.0971	1.0971	1.5267	2.1816	2.1816	2.5459	3.5445	2.8417
H6	2.1682	2.5104	3.0862	2.5342	1.0971		1.7503	2.1506	3.0773	2.5312	2.7709	3.8096	2.7684
H7	2.1682	2.5104	2.5342	3.0862	1.0971	1.7503		2.1506	2.5312	3.0773	2.7709	3.8096	2.7684
C8	2.5401	3.4943	2.8081	2.8081	1.5267	2.1506	2.1506		1.1022	1.1022	1.5095	2.2294	2.4129
H9	2.7963	3.8046	2.6152	3.1529	2.1816	3.0773	2.5312	1.1022		1.7500	2.1200	2.5182	3.1082
H10	2.7963	3.8046	3.1529	2.6152	2.1816	2.5312	3.0773	1.1022	1.7500		2.1200	2.5182	3.1082
C11	3.9012	4.7173	4.2198	4.2198	2.5459	2.7709	2.7709	1.5095	2.1200	2.1200		1.1107	1.2148
H12	4.7640	5.6711	4.9605	4.9605	3.5445	3.8096	3.8096	2.2294	2.5182	2.5182	1.1107		2.0137
O13	4.3578	4.9572	4.8114	4.8114	2.8417	2.7684	2.7684	2.4129	3.1082	3.1082	1.2148	2.0137

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.181	C1	C5	H7	110.181
C1	C5	C8	112.428	H2	C1	H3	107.754
H2	C1	H4	107.754	H2	C1	C5	111.139
H3	C1	H4	107.701	H3	C1	C5	111.163
H4	C1	C5	111.163	C5	C8	H9	111.142
C5	C8	H10	111.142	C5	C8	C11	113.968
H6	C5	H7	105.825	H6	C5	C8	109.000
H7	C5	C8	109.000	C8	C11	H12	115.776
C8	C11	O13	124.319	H9	C8	H10	105.100
H9	C8	C11	107.507	H10	C8	C11	107.507
H12	C11	O13	119.904

All results from a given calculation for CHOCH₂CH₂CH₃ (Butanal)

using model chemistry: CCD/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: CCD/6-31G*

States and conformations

All results from a given calculation for CHOCH₂CH₂CH₃ (Butanal)