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	hartrees
Energy at 0K	-232.403283
Energy at 298.15K	-232.411785
HF Energy	-232.403283
Nuclear repulsion energy	171.432666

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3047	3004	41.77
2	A'	2995	2953	21.66
3	A'	2973	2932	30.27
4	A'	2942	2901	27.61
5	A'	2775	2736	188.93
6	A'	1757	1732	155.74
7	A'	1480	1460	5.81
8	A'	1463	1443	2.01
9	A'	1417	1397	13.25
10	A'	1390	1371	1.04
11	A'	1385	1366	6.84
12	A'	1363	1344	21.18
13	A'	1289	1271	6.48
14	A'	1112	1096	10.66
15	A'	1027	1012	0.58
16	A'	944	930	8.95
17	A'	834	822	10.77
18	A'	682	672	13.14
19	A'	342	337	0.45
20	A'	193	190	7.91
21	A"	3044	3001	65.70
22	A"	3018	2976	0.00
23	A"	2962	2920	10.89
24	A"	1475	1454	6.09
25	A"	1303	1284	0.20
26	A"	1231	1214	0.06
27	A"	1127	1111	0.01
28	A"	932	919	0.00
29	A"	776	765	1.59
30	A"	648	639	3.33
31	A"	244	241	0.01
32	A"	171	168	1.16
33	A"	71	70	1.92

Atom	x (Å)	y (Å)	z (Å)
C1	2.291	-0.359	0.000
H2	2.825	-1.314	0.000
H3	2.613	0.203	0.884
H4	2.613	0.203	-0.884
C5	0.776	-0.573	0.000
H6	0.477	-1.162	-0.873
H7	0.477	-1.162	0.873
C8	0.000	0.741	0.000
H9	0.264	1.364	0.870
H10	0.264	1.364	-0.870
C11	-1.503	0.604	0.000
H12	-2.053	1.578	0.000
O13	-2.108	-0.444	0.000

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	C11	H12	O13
C1		1.0946	1.0963	1.0963	1.5295	2.1675	2.1675	2.5410	2.7985	2.7985	3.9135	4.7557	4.3999
H2	1.0946		1.7691	1.7691	2.1784	2.5093	2.5093	3.4933	3.8062	3.8062	4.7332	5.6704	5.0091
H3	1.0963	1.7691		1.7687	2.1813	3.0850	2.5353	2.8106	2.6201	3.1530	4.2286	4.9440	4.8470
H4	1.0963	1.7691	1.7687		2.1813	2.5353	3.0850	2.8106	3.1530	2.6201	4.2286	4.9440	4.8470
C5	1.5295	2.1784	2.1813	2.1813		1.0955	1.0955	1.5261	2.1843	2.1843	2.5646	3.5537	2.8875
H6	2.1675	2.5093	3.0850	2.5353	1.0955		1.7469	2.1481	3.0772	2.5358	2.7931	3.8304	2.8219
H7	2.1675	2.5093	2.5353	3.0850	1.0955	1.7469		2.1481	2.5358	3.0772	2.7931	3.8304	2.8219
C8	2.5410	3.4933	2.8106	2.8106	1.5261	2.1481	2.1481		1.1022	1.1022	1.5089	2.2169	2.4188
H9	2.7985	3.8062	2.6201	3.1530	2.1843	3.0772	2.5358	1.1022		1.7395	2.1113	2.4844	3.1078
H10	2.7985	3.8062	3.1530	2.6201	2.1843	2.5358	3.0772	1.1022	1.7395		2.1113	2.4844	3.1078
C11	3.9135	4.7332	4.2286	4.2286	2.5646	2.7931	2.7931	1.5089	2.1113	2.1113		1.1187	1.2104
H12	4.7557	5.6704	4.9440	4.9440	3.5537	3.8304	3.8304	2.2169	2.4844	2.4844	1.1187		2.0227
O13	4.3999	5.0091	4.8470	4.8470	2.8875	2.8219	2.8219	2.4188	3.1078	3.1078	1.2104	2.0227

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.207	C1	C5	H7	110.207
C1	C5	C8	112.663	H2	C1	H3	107.652
H2	C1	H4	107.652	H2	C1	C5	111.235
H3	C1	H4	107.533	H3	C1	C5	111.289
H4	C1	C5	111.289	C5	C8	H9	111.285
C5	C8	H10	111.285	C5	C8	C11	115.239
H6	C5	H7	105.679	H6	C5	C8	108.917
H7	C5	C8	108.917	C8	C11	H12	114.925
C8	C11	O13	124.989	H9	C8	H10	104.404
H9	C8	C11	106.971	H10	C8	C11	106.971
H12	C11	O13	120.087

All results from a given calculation for CHOCH₂CH₂CH₃ (Butanal)

using model chemistry: B97D3/cc-pVTZ

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	-0.264
2	H	0.089
3	H	0.077
4	H	0.077
5	C	-0.105
6	H	0.082
7	H	0.082
8	C	-0.114
9	H	0.082
10	H	0.082
11	C	0.114
12	H	0.038
13	O	-0.241

	x	y	z	Total
	1.831	1.724	0.000	2.515
CHELPG
AIM
ESP

	x	y	z
x	9.184	-0.208	0.000
y	-0.208	8.100	0.000
z	0.000	0.000	6.282

<r²>	156.432
(<r²>)^1/2	12.507

All results from a given calculation for CHOCH2CH2CH3 (Butanal)

using model chemistry: B97D3/cc-pVTZ

States and conformations

All results from a given calculation for CHOCH₂CH₂CH₃ (Butanal)