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	hartrees
Energy at 0K	-232.180633
Energy at 298.15K	-232.189240
HF Energy	-232.180633
Nuclear repulsion energy	172.205794

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3152	2995	29.99
2	A'	3089	2936	16.93
3	A'	3066	2914	24.49
4	A'	3039	2888	21.10
5	A'	2923	2778	150.12
6	A'	1868	1775	145.73
7	A'	1534	1458	6.53
8	A'	1515	1439	3.07
9	A'	1477	1404	13.10
10	A'	1444	1372	5.99
11	A'	1438	1366	6.85
12	A'	1423	1352	18.30
13	A'	1328	1262	5.92
14	A'	1154	1097	11.91
15	A'	1082	1028	0.09
16	A'	980	931	6.06
17	A'	878	834	8.45
18	A'	705	670	13.83
19	A'	349	332	0.87
20	A'	197	187	8.59
21	A"	3147	2990	50.39
22	A"	3122	2967	0.07
23	A"	3070	2917	8.06
24	A"	1529	1453	8.18
25	A"	1338	1271	0.16
26	A"	1267	1204	0.07
27	A"	1166	1108	0.16
28	A"	958	910	0.02
29	A"	795	755	2.00
30	A"	675	641	4.45
31	A"	254	242	0.03
32	A"	181	172	1.31
33	A"	80	76	1.71

Atom	x (Å)	y (Å)	z (Å)
C1	2.272	-0.363	0.000
H2	2.797	-1.324	0.000
H3	2.603	0.195	0.884
H4	2.603	0.195	-0.884
C5	0.762	-0.561	0.000
H6	0.456	-1.149	-0.873
H7	0.456	-1.149	0.873
C8	0.000	0.755	0.000
H9	0.266	1.375	0.871
H10	0.266	1.375	-0.871
C11	-1.496	0.601	0.000
H12	-2.067	1.557	0.000
O13	-2.077	-0.458	0.000

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	C11	H12	O13
C1		1.0951	1.0967	1.0967	1.5228	2.1629	2.1629	2.5325	2.7935	2.7935	3.8892	4.7449	4.3502
H2	1.0951		1.7685	1.7685	2.1731	2.5045	2.5045	3.4851	3.8011	3.8011	4.7044	5.6531	4.9501
H3	1.0967	1.7685		1.7689	2.1772	3.0826	2.5323	2.8055	2.6176	3.1519	4.2124	4.9439	4.8071
H4	1.0967	1.7685	1.7689		2.1772	2.5323	3.0826	2.8055	3.1519	2.6176	4.2124	4.9439	4.8071
C5	1.5228	2.1731	2.1772	2.1772		1.0963	1.0963	1.5207	2.1799	2.1799	2.5392	3.5341	2.8411
H6	2.1629	2.5045	3.0826	2.5323	1.0963		1.7467	2.1434	3.0737	2.5305	2.7625	3.8012	2.7668
H7	2.1629	2.5045	2.5323	3.0826	1.0963	1.7467		2.1434	2.5305	3.0737	2.7625	3.8012	2.7668
C8	2.5325	3.4851	2.8055	2.8055	1.5207	2.1434	2.1434		1.1020	1.1020	1.5036	2.2169	2.4052
H9	2.7935	3.8011	2.6176	3.1519	2.1799	3.0737	2.5305	1.1020		1.7427	2.1127	2.4971	3.1000
H10	2.7935	3.8011	3.1519	2.6176	2.1799	2.5305	3.0737	1.1020	1.7427		2.1127	2.4971	3.1000
C11	3.8892	4.7044	4.2124	4.2124	2.5392	2.7625	2.7625	1.5036	2.1127	2.1127		1.1142	1.2078
H12	4.7449	5.6531	4.9439	4.9439	3.5341	3.8012	3.8012	2.2169	2.4971	2.4971	1.1142		2.0156
O13	4.3502	4.9501	4.8071	4.8071	2.8411	2.7668	2.7668	2.4052	3.1000	3.1000	1.2078	2.0156

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.276	C1	C5	H7	110.276
C1	C5	C8	112.628	H2	C1	H3	107.588
H2	C1	H4	107.588	H2	C1	C5	111.165
H3	C1	H4	107.503	H3	C1	C5	111.399
H4	C1	C5	111.399	C5	C8	H9	111.439
C5	C8	H10	111.439	C5	C8	C11	114.191
H6	C5	H7	105.617	H6	C5	C8	108.894
H7	C5	C8	108.894	C8	C11	H12	114.927
C8	C11	O13	124.660	H9	C8	H10	104.504
H9	C8	C11	107.349	H10	C8	C11	107.349
H12	C11	O13	120.413

All results from a given calculation for CHOCH₂CH₂CH₃ (Butanal)

using model chemistry: PBE1PBE/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	-0.525
2	H	0.179
3	H	0.170
4	H	0.170
5	C	-0.315
6	H	0.186
7	H	0.186
8	C	-0.420
9	H	0.192
10	H	0.192
11	C	0.241
12	H	0.130
13	O	-0.384

	x	y	z	Total
	1.726	1.854	0.000	2.534
CHELPG
AIM
ESP

	x	y	z
x	7.535	-0.073	0.000
y	-0.073	6.899	0.000
z	0.000	0.000	5.305

<r²>	154.028
(<r²>)^1/2	12.411

All results from a given calculation for CHOCH2CH2CH3 (Butanal)

using model chemistry: PBE1PBE/6-31G*

States and conformations

All results from a given calculation for CHOCH₂CH₂CH₃ (Butanal)