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	hartrees
Energy at 0K	-232.305236
Energy at 298.15K	-232.313876
Nuclear repulsion energy	171.143342

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3138	3005	36.03
2	A'	3069	2939	17.60
3	A'	3046	2917	29.49
4	A'	3019	2891	33.60
5	A'	2956	2831	126.85
6	A'	1745	1671	110.51
7	A'	1548	1483	10.34
8	A'	1535	1470	3.35
9	A'	1492	1429	22.32
10	A'	1461	1400	1.62
11	A'	1442	1381	8.75
12	A'	1417	1357	12.89
13	A'	1346	1289	14.05
14	A'	1164	1114	15.14
15	A'	1081	1035	0.03
16	A'	1002	960	5.95
17	A'	882	844	8.02
18	A'	702	673	13.67
19	A'	355	340	0.78
20	A'	200	191	9.81
21	A"	3133	3000	61.22
22	A"	3105	2974	0.26
23	A"	3049	2920	8.33
24	A"	1545	1480	9.96
25	A"	1345	1288	0.21
26	A"	1279	1225	0.41
27	A"	1176	1126	0.02
28	A"	972	931	0.06
29	A"	817	782	1.62
30	A"	699	670	7.57
31	A"	246	236	0.03
32	A"	175	167	1.61
33	A"	76	73	1.98

Atom	x (Å)	y (Å)	z (Å)
C1	2.284	-0.365	0.000
H2	2.806	-1.328	0.000
H3	2.614	0.192	0.886
H4	2.614	0.192	-0.886
C5	0.766	-0.564	0.000
H6	0.462	-1.153	-0.874
H7	0.462	-1.153	0.874
C8	0.000	0.760	0.000
H9	0.275	1.374	0.874
H10	0.275	1.374	-0.874
C11	-1.496	0.614	0.000
H12	-2.065	1.564	0.000
O13	-2.096	-0.466	0.000

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	C11	H12	O13
C1		1.0955	1.0972	1.0972	1.5310	2.1693	2.1693	2.5458	2.7971	2.7971	3.9042	4.7575	4.3809
H2	1.0955		1.7698	1.7698	2.1787	2.5084	2.5084	3.4976	3.8043	3.8043	4.7198	5.6650	4.9773
H3	1.0972	1.7698		1.7713	2.1844	3.0886	2.5380	2.8177	2.6207	3.1564	4.2251	4.9558	4.8374
H4	1.0972	1.7698	1.7713		2.1844	2.5380	3.0886	2.8177	3.1564	2.6207	4.2251	4.9558	4.8374
C5	1.5310	2.1787	2.1844	2.1844		1.0972	1.0972	1.5292	2.1821	2.1821	2.5498	3.5414	2.8634
H6	2.1693	2.5084	3.0886	2.5380	1.0972		1.7487	2.1529	3.0786	2.5342	2.7779	3.8116	2.7888
H7	2.1693	2.5084	2.5380	3.0886	1.0972	1.7487		2.1529	2.5342	3.0786	2.7779	3.8116	2.7888
C8	2.5458	3.4976	2.8177	2.8177	1.5292	2.1529	2.1529		1.1032	1.1032	1.5026	2.2161	2.4278
H9	2.7971	3.8043	2.6207	3.1564	2.1821	3.0786	2.5342	1.1032		1.7471	2.1160	2.5053	3.1261
H10	2.7971	3.8043	3.1564	2.6207	2.1821	2.5342	3.0786	1.1032	1.7471		2.1160	2.5053	3.1261
C11	3.9042	4.7198	4.2251	4.2251	2.5498	2.7779	2.7779	1.5026	2.1160	2.1160		1.1074	1.2355
H12	4.7575	5.6650	4.9558	4.9558	3.5414	3.8116	3.8116	2.2161	2.5053	2.5053	1.1074		2.0298
O13	4.3809	4.9773	4.8374	4.8374	2.8634	2.7888	2.7888	2.4278	3.1261	3.1261	1.2355	2.0298

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.160	C1	C5	H7	110.160
C1	C5	C8	112.597	H2	C1	H3	107.636
H2	C1	H4	107.636	H2	C1	C5	111.013
H3	C1	H4	107.647	H3	C1	C5	111.362
H4	C1	C5	111.362	C5	C8	H9	110.946
C5	C8	H10	110.946	C5	C8	C11	114.497
H6	C5	H7	105.666	H6	C5	C8	109.006
H7	C5	C8	109.006	C8	C11	H12	115.390
C8	C11	O13	124.631	H9	C8	H10	104.714
H9	C8	C11	107.601	H10	C8	C11	107.601
H12	C11	O13	119.979

All results from a given calculation for CHOCH₂CH₂CH₃ (Butanal)

using model chemistry: B3PW91/6-31G

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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Number	Element	Mulliken
1	C	-0.482
2	H	0.166
3	H	0.157
4	H	0.157
5	C	-0.294
6	H	0.177
7	H	0.177
8	C	-0.393
9	H	0.187
10	H	0.187
11	C	0.217
12	H	0.136
13	O	-0.392

	x	y	z	Total
	1.951	2.113	0.000	2.876
CHELPG
AIM
ESP

<r²>	155.696
(<r²>)^1/2	12.478

All results from a given calculation for CHOCH2CH2CH3 (Butanal)

using model chemistry: B3PW91/6-31G

States and conformations

All results from a given calculation for CHOCH₂CH₂CH₃ (Butanal)