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	hartrees
Energy at 0K	-232.249425
Energy at 298.15K	-232.257881
HF Energy	-232.249425
Nuclear repulsion energy	171.276784

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3040	3003	29.80
2	A'	2981	2945	17.87
3	A'	2963	2927	23.76
4	A'	2928	2893	22.64
5	A'	2767	2734	161.80
6	A'	1749	1728	156.45
7	A'	1456	1438	7.54
8	A'	1438	1421	2.69
9	A'	1392	1375	13.77
10	A'	1367	1351	3.13
11	A'	1363	1347	5.40
12	A'	1341	1325	24.78
13	A'	1266	1251	8.41
14	A'	1104	1091	9.80
15	A'	1033	1021	0.14
16	A'	939	927	7.87
17	A'	835	825	11.52
18	A'	679	671	12.03
19	A'	336	332	0.46
20	A'	185	183	7.97
21	A"	3034	2997	46.71
22	A"	3007	2971	0.44
23	A"	2950	2914	6.61
24	A"	1451	1433	7.57
25	A"	1278	1263	0.21
26	A"	1209	1195	0.11
27	A"	1110	1096	0.03
28	A"	917	906	0.02
29	A"	762	753	1.72
30	A"	638	631	4.26
31	A"	247	244	0.01
32	A"	178	176	1.19
33	A"	74	73	1.86

Atom	x (Å)	y (Å)	z (Å)
C1	2.290	-0.367	0.000
H2	2.820	-1.328	0.000
H3	2.619	0.194	0.887
H4	2.619	0.194	-0.887
C5	0.773	-0.570	0.000
H6	0.468	-1.161	-0.876
H7	0.468	-1.161	0.876
C8	0.000	0.748	0.000
H9	0.266	1.372	0.874
H10	0.266	1.372	-0.874
C11	-1.502	0.610	0.000
H12	-2.069	1.576	0.000
O13	-2.102	-0.448	0.000

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	C11	H12	O13
C1		1.0984	1.1001	1.1001	1.5305	2.1716	2.1716	2.5465	2.8075	2.8075	3.9156	4.7715	4.3923
H2	1.0984		1.7738	1.7738	2.1836	2.5152	2.5152	3.5021	3.8185	3.8185	4.7371	5.6865	5.0003
H3	1.1001	1.7738		1.7744	2.1862	3.0937	2.5422	2.8198	2.6314	3.1661	4.2360	4.9667	4.8461
H4	1.1001	1.7738	1.7744		2.1862	2.5422	3.0937	2.8198	3.1661	2.6314	4.2360	4.9667	4.8461
C5	1.5305	2.1836	2.1862	2.1862		1.0998	1.0998	1.5277	2.1889	2.1889	2.5626	3.5606	2.8771
H6	2.1716	2.5152	3.0937	2.5422	1.0998		1.7515	2.1523	3.0854	2.5416	2.7906	3.8336	2.8075
H7	2.1716	2.5152	2.5422	3.0937	1.0998	1.7515		2.1523	2.5416	3.0854	2.7906	3.8336	2.8075
C8	2.5465	3.5021	2.8198	2.8198	1.5277	2.1523	2.1523		1.1059	1.1059	1.5087	2.2282	2.4184
H9	2.8075	3.8185	2.6314	3.1661	2.1889	3.0854	2.5416	1.1059		1.7472	2.1143	2.5008	3.1115
H10	2.8075	3.8185	3.1661	2.6314	2.1889	2.5416	3.0854	1.1059	1.7472		2.1143	2.5008	3.1115
C11	3.9156	4.7371	4.2360	4.2360	2.5626	2.7906	2.7906	1.5087	2.1143	2.1143		1.1200	1.2158
H12	4.7715	5.6865	4.9667	4.9667	3.5606	3.8336	3.8336	2.2282	2.5008	2.5008	1.1200		2.0242
O13	4.3923	5.0003	4.8461	4.8461	2.8771	2.8075	2.8075	2.4184	3.1115	3.1115	1.2158	2.0242

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.227	C1	C5	H7	110.227
C1	C5	C8	112.744	H2	C1	H3	107.571
H2	C1	H4	107.571	H2	C1	C5	111.254
H3	C1	H4	107.508	H3	C1	C5	111.368
H4	C1	C5	111.368	C5	C8	H9	111.423
C5	C8	H10	111.423	C5	C8	C11	115.117
H6	C5	H7	105.559	H6	C5	C8	108.910
H7	C5	C8	108.910	C8	C11	H12	115.110
C8	C11	O13	124.811	H9	C8	H10	104.354
H9	C8	C11	106.916	H10	C8	C11	106.916
H12	C11	O13	120.079

All results from a given calculation for CHOCH₂CH₂CH₃ (Butanal)

using model chemistry: PBEPBE/Def2TZVPP

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	-0.248
2	H	0.086
3	H	0.074
4	H	0.074
5	C	-0.080
6	H	0.068
7	H	0.068
8	C	-0.046
9	H	0.068
10	H	0.068
11	C	0.059
12	H	0.046
13	O	-0.237

	x	y	z	Total
	1.892	1.741	0.000	2.571
CHELPG
AIM
ESP

	x	y	z
x	9.491	-0.185	0.000
y	-0.185	8.353	0.000
z	0.000	0.000	6.504

<r²>	156.676
(<r²>)^1/2	12.517

All results from a given calculation for CHOCH2CH2CH3 (Butanal)

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

All results from a given calculation for CHOCH₂CH₂CH₃ (Butanal)