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	hartrees
Energy at 0K	-232.153601
Energy at 298.15K	-232.162062
Nuclear repulsion energy	170.812736

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3060	3009	31.66
2	A'	2995	2946	19.71
3	A'	2978	2929	24.46
4	A'	2940	2892	21.65
5	A'	2787	2741	178.02
6	A'	1776	1747	130.58
7	A'	1489	1464	5.54
8	A'	1468	1444	3.08
9	A'	1426	1403	14.59
10	A'	1394	1371	1.78
11	A'	1387	1365	5.50
12	A'	1363	1340	20.11
13	A'	1277	1256	5.81
14	A'	1114	1095	11.35
15	A'	1044	1027	0.09
16	A'	945	929	6.82
17	A'	842	828	11.18
18	A'	682	670	10.57
19	A'	336	331	0.69
20	A'	190	187	7.84
21	A"	3053	3002	51.77
22	A"	3027	2977	0.94
23	A"	2967	2918	8.63
24	A"	1483	1459	7.38
25	A"	1293	1271	0.17
26	A"	1222	1201	0.10
27	A"	1120	1102	0.12
28	A"	921	906	0.00
29	A"	768	755	2.28
30	A"	650	640	4.53
31	A"	247	243	0.04
32	A"	178	175	0.66
33	A"	76	75	1.39

Atom	x (Å)	y (Å)	z (Å)
C1	2.290	-0.365	0.000
H2	2.819	-1.334	0.000
H3	2.624	0.197	0.891
H4	2.624	0.197	-0.891
C5	0.771	-0.563	0.000
H6	0.462	-1.156	-0.880
H7	0.462	-1.156	0.880
C8	0.000	0.758	0.000
H9	0.267	1.387	0.877
H10	0.267	1.387	-0.877
C11	-1.506	0.605	0.000
H12	-2.076	1.576	0.000
O13	-2.098	-0.463	0.000

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	C11	H12	O13
C1		1.1033	1.1050	1.1050	1.5321	2.1778	2.1778	2.5511	2.8165	2.8165	3.9184	4.7787	4.3893
H2	1.1033		1.7818	1.7818	2.1879	2.5221	2.5221	3.5102	3.8317	3.8317	4.7394	5.6947	4.9931
H3	1.1050	1.7818		1.7814	2.1921	3.1049	2.5509	2.8274	2.6405	3.1774	4.2447	4.9787	4.8504
H4	1.1050	1.7818	1.7814		2.1921	2.5509	3.1049	2.8274	3.1774	2.6405	4.2447	4.9787	4.8504
C5	1.5321	2.1879	2.1921	2.1921		1.1048	1.1048	1.5300	2.1965	2.1965	2.5592	3.5616	2.8706
H6	2.1778	2.5221	3.1049	2.5509	1.1048		1.7591	2.1566	3.0963	2.5501	2.7833	3.8316	2.7937
H7	2.1778	2.5221	2.5509	3.1049	1.1048	1.7591		2.1566	2.5501	3.0963	2.7833	3.8316	2.7937
C8	2.5511	3.5102	2.8274	2.8274	1.5300	2.1566	2.1566		1.1111	1.1111	1.5138	2.2315	2.4275
H9	2.8165	3.8317	2.6405	3.1774	2.1965	3.0963	2.5501	1.1111		1.7534	2.1265	2.5086	3.1275
H10	2.8165	3.8317	3.1774	2.6405	2.1965	2.5501	3.0963	1.1111	1.7534		2.1265	2.5086	3.1275
C11	3.9184	4.7394	4.2447	4.2447	2.5592	2.7833	2.7833	1.5138	2.1265	2.1265		1.1265	1.2211
H12	4.7787	5.6947	4.9787	4.9787	3.5616	3.8316	3.8316	2.2315	2.5086	2.5086	1.1265		2.0399
O13	4.3893	4.9931	4.8504	4.8504	2.8706	2.7937	2.7937	2.4275	3.1275	3.1275	1.2211	2.0399

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.302	C1	C5	H7	110.302
C1	C5	C8	112.840	H2	C1	H3	107.582
H2	C1	H4	107.582	H2	C1	C5	111.191
H3	C1	H4	107.431	H3	C1	C5	111.426
H4	C1	C5	111.426	C5	C8	H9	111.559
C5	C8	H10	111.559	C5	C8	C11	114.453
H6	C5	H7	105.514	H6	C5	C8	108.803
H7	C5	C8	108.803	C8	C11	H12	114.587
C8	C11	O13	124.801	H9	C8	H10	104.187
H9	C8	C11	107.224	H10	C8	C11	107.224
H12	C11	O13	120.612

All results from a given calculation for CHOCH₂CH₂CH₃ (Butanal)

using model chemistry: PBEPBEultrafine/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	-0.488
2	H	0.164
3	H	0.156
4	H	0.156
5	C	-0.277
6	H	0.168
7	H	0.168
8	C	-0.371
9	H	0.175
10	H	0.175
11	C	0.218
12	H	0.106
13	O	-0.350

	x	y	z	Total
	1.716	1.700	0.000	2.416
CHELPG
AIM
ESP

	x	y	z
x	7.980	-0.130	0.000
y	-0.130	7.145	0.000
z	0.000	0.000	5.424

<r²>	156.309
(<r²>)^1/2	12.502

All results from a given calculation for CHOCH2CH2CH3 (Butanal)

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

All results from a given calculation for CHOCH₂CH₂CH₃ (Butanal)