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	hartrees
Energy at 0K	-232.186882
Energy at 298.15K	-232.195510
HF Energy	-231.956605
Nuclear repulsion energy	171.754910

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3155	2995	34.16
2	A'	3096	2939	17.88
3	A'	3076	2919	24.46
4	A'	3046	2891	21.14
5	A'	2940	2791	149.58
6	A'	1810	1718	118.81
7	A'	1557	1478	5.00
8	A'	1539	1461	2.44
9	A'	1504	1427	12.23
10	A'	1464	1390	1.83
11	A'	1450	1376	4.65
12	A'	1435	1362	17.63
13	A'	1344	1276	4.13
14	A'	1159	1100	11.41
15	A'	1075	1020	0.31
16	A'	983	933	6.55
17	A'	876	831	7.30
18	A'	702	666	13.82
19	A'	351	334	0.86
20	A'	201	191	8.44
21	A"	3151	2991	58.27
22	A"	3128	2969	0.18
23	A"	3075	2918	10.20
24	A"	1552	1473	6.41
25	A"	1353	1284	0.20
26	A"	1284	1219	0.05
27	A"	1181	1121	0.07
28	A"	966	917	0.06
29	A"	806	766	1.44
30	A"	688	653	3.05
31	A"	255	242	0.03
32	A"	174	165	1.39
33	A"	82	78	1.75

Atom	x (Å)	y (Å)	z (Å)
C1	2.289	-0.363	0.000
H2	2.821	-1.316	0.000
H3	2.596	0.201	0.885
H4	2.596	0.201	-0.885
C5	0.765	-0.585	0.000
H6	0.477	-1.161	-0.880
H7	0.477	-1.161	0.880
C8	0.000	0.749	0.000
H9	0.296	1.334	0.880
H10	0.296	1.334	-0.880
C11	-1.495	0.624	0.000
H12	-2.073	1.539	0.000
O13	-2.106	-0.440	0.000

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	C11	H12	O13
C1		1.0916	1.0932	1.0932	1.5394	2.1665	2.1665	2.5446	2.7613	2.7613	3.9097	4.7579	4.3949
H2	1.0916		1.7701	1.7701	2.1816	2.5083	2.5083	3.4962	3.7646	3.7646	4.7313	5.6655	5.0039
H3	1.0932	1.7701		1.7695	2.1800	3.0758	2.5190	2.7973	2.5644	3.1129	4.2068	4.9369	4.8271
H4	1.0932	1.7701	1.7695		2.1800	2.5190	3.0758	2.7973	3.1129	2.5644	4.2068	4.9369	4.8271
C5	1.5394	2.1816	2.1800	2.1800		1.0909	1.0909	1.5384	2.1629	2.1629	2.5629	3.5449	2.8747
H6	2.1665	2.5083	3.0758	2.5190	1.0909		1.7607	2.1572	3.0593	2.5021	2.8017	3.8170	2.8226
H7	2.1665	2.5083	2.5190	3.0758	1.0909	1.7607		2.1572	2.5021	3.0593	2.8017	3.8170	2.8226
C8	2.5446	3.4962	2.7973	2.7973	1.5384	2.1572	2.1572		1.0973	1.0973	1.4999	2.2179	2.4181
H9	2.7613	3.7646	2.5644	3.1129	2.1629	3.0593	2.5021	1.0973		1.7598	2.1179	2.5351	3.1128
H10	2.7613	3.7646	3.1129	2.5644	2.1629	2.5021	3.0593	1.0973	1.7598		2.1179	2.5351	3.1128
C11	3.9097	4.7313	4.2068	4.2068	2.5629	2.8017	2.8017	1.4999	2.1179	2.1179		1.0827	1.2264
H12	4.7579	5.6655	4.9369	4.9369	3.5449	3.8170	3.8170	2.2179	2.5351	2.5351	1.0827		1.9792
O13	4.3949	5.0039	4.8271	4.8271	2.8747	2.8226	2.8226	2.4181	3.1128	3.1128	1.2264	1.9792

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.730	C1	C5	H7	109.730
C1	C5	C8	111.539	H2	C1	H3	108.230
H2	C1	H4	108.230	H2	C1	C5	110.883
H3	C1	H4	108.063	H3	C1	C5	110.667
H4	C1	C5	110.667	C5	C8	H9	109.152
C5	C8	H10	109.152	C5	C8	C11	115.031
H6	C5	H7	107.602	H6	C5	C8	109.075
H7	C5	C8	109.075	C8	C11	H12	117.453
C8	C11	O13	124.691	H9	C8	H10	106.627
H9	C8	C11	108.276	H10	C8	C11	108.276
H12	C11	O13	117.856

All results from a given calculation for CHOCH₂CH₂CH₃ (Butanal)

using model chemistry: B2PLYP/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	-0.465
2	H	0.159
3	H	0.149
4	H	0.149
5	C	-0.268
6	H	0.165
7	H	0.165
8	C	-0.378
9	H	0.171
10	H	0.171
11	C	0.285
12	H	0.127
13	O	-0.430

	x	y	z
x	7.420	-0.055	0.000
y	-0.055	6.853	0.000
z	0.000	0.000	5.265

<r²>	154.941
(<r²>)^1/2	12.448

All results from a given calculation for CHOCH2CH2CH3 (Butanal)

using model chemistry: B2PLYP/6-31G*

States and conformations

All results from a given calculation for CHOCH₂CH₂CH₃ (Butanal)