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	hartrees
Energy at 0K	-232.175379
Energy at 298.15K	-232.183840
Nuclear repulsion energy	170.570844

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3055	3020	31.62
2	A'	2992	2958	18.49
3	A'	2971	2937	30.38
4	A'	2937	2903	25.60
5	A'	2795	2763	163.25
6	A'	1750	1730	172.10
7	A'	1462	1445	8.68
8	A'	1445	1429	2.79
9	A'	1399	1383	16.53
10	A'	1373	1357	2.92
11	A'	1367	1351	6.41
12	A'	1347	1331	25.52
13	A'	1266	1252	7.15
14	A'	1105	1092	10.39
15	A'	1035	1023	0.17
16	A'	941	930	6.93
17	A'	837	827	11.58
18	A'	677	669	10.75
19	A'	337	333	0.42
20	A'	186	184	8.36
21	A"	3049	3014	50.38
22	A"	3025	2990	0.22
23	A"	2965	2931	7.39
24	A"	1458	1442	9.82
25	A"	1279	1264	0.28
26	A"	1209	1195	0.19
27	A"	1107	1095	0.04
28	A"	917	907	0.03
29	A"	765	756	1.52
30	A"	642	635	4.64
31	A"	249	246	0.04
32	A"	175	173	1.28
33	A"	79	78	1.93

Atom	x (Å)	y (Å)	z (Å)
C1	2.298	-0.361	0.000
H2	2.833	-1.326	0.000
H3	2.628	0.202	0.891
H4	2.628	0.202	-0.891
C5	0.779	-0.572	0.000
H6	0.476	-1.167	-0.879
H7	0.476	-1.167	0.879
C8	0.000	0.745	0.000
H9	0.264	1.376	0.876
H10	0.264	1.376	-0.876
C11	-1.505	0.609	0.000
H12	-2.066	1.584	0.000
O13	-2.116	-0.451	0.000

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	C11	H12	O13
C1		1.1025	1.1043	1.1043	1.5335	2.1776	2.1776	2.5504	2.8142	2.8142	3.9250	4.7780	4.4148
H2	1.1025		1.7800	1.7800	2.1879	2.5207	2.5207	3.5090	3.8289	3.8289	4.7500	5.6978	5.0256
H3	1.1043	1.7800		1.7811	2.1933	3.1045	2.5505	2.8272	2.6389	3.1754	4.2475	4.9735	4.8707
H4	1.1043	1.7800	1.7811		2.1933	2.5505	3.1045	2.8272	3.1754	2.6389	4.2475	4.9735	4.8707
C5	1.5335	2.1879	2.1933	2.1933		1.1043	1.1043	1.5301	2.1963	2.1963	2.5713	3.5695	2.8974
H6	2.1776	2.5207	3.1045	2.5505	1.1043		1.7588	2.1578	3.0966	2.5513	2.8023	3.8475	2.8291
H7	2.1776	2.5207	2.5505	3.1045	1.1043	1.7588		2.1578	2.5513	3.0966	2.8023	3.8475	2.8291
C8	2.5504	3.5090	2.8272	2.8272	1.5301	2.1578	2.1578		1.1108	1.1108	1.5114	2.2299	2.4309
H9	2.8142	3.8289	2.6389	3.1754	2.1963	3.0966	2.5513	1.1108		1.7513	2.1178	2.4981	3.1255
H10	2.8142	3.8289	3.1754	2.6389	2.1963	2.5513	3.0966	1.1108	1.7513		2.1178	2.4981	3.1255
C11	3.9250	4.7500	4.2475	4.2475	2.5713	2.8023	2.8023	1.5114	2.1178	2.1178		1.1247	1.2237
H12	4.7780	5.6978	4.9735	4.9735	3.5695	3.8475	3.8475	2.2299	2.4981	2.4981	1.1247		2.0359
O13	4.4148	5.0256	4.8707	4.8707	2.8974	2.8291	2.8291	2.4309	3.1255	3.1255	1.2237	2.0359

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.228	C1	C5	H7	110.228
C1	C5	C8	112.715	H2	C1	H3	107.528
H2	C1	H4	107.528	H2	C1	C5	111.147
H3	C1	H4	107.502	H3	C1	C5	111.465
H4	C1	C5	111.465	C5	C8	H9	111.554
C5	C8	H10	111.554	C5	C8	C11	115.433
H6	C5	H7	105.566	H6	C5	C8	108.921
H7	C5	C8	108.921	C8	C11	H12	114.744
C8	C11	O13	125.109	H9	C8	H10	104.063
H9	C8	C11	106.733	H10	C8	C11	106.733
H12	C11	O13	120.147

All results from a given calculation for CHOCH₂CH₂CH₃ (Butanal)

using model chemistry: PBEPBE/6-31+G**

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	-0.671
2	H	0.174
3	H	0.168
4	H	0.168
5	C	-0.218
6	H	0.185
7	H	0.185
8	C	-0.210
9	H	0.187
10	H	0.187
11	C	0.050
12	H	0.121
13	O	-0.327

	x	y	z	Total
	1.978	1.878	0.000	2.728
CHELPG
AIM
ESP

	x	y	z
x	9.260	0.030	0.000
y	0.030	8.330	0.000
z	0.000	0.000	6.225

<r²>	157.880
(<r²>)^1/2	12.565

All results from a given calculation for CHOCH2CH2CH3 (Butanal)

using model chemistry: PBEPBE/6-31+G**

States and conformations

All results from a given calculation for CHOCH₂CH₂CH₃ (Butanal)