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	hartrees
Energy at 0K	-232.219333
Energy at 298.15K	-232.227808
Nuclear repulsion energy	171.075861

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3041	3013	34.21
2	A'	2982	2955	19.88
3	A'	2963	2936	25.89
4	A'	2929	2902	23.11
5	A'	2758	2733	185.76
6	A'	1758	1742	147.53
7	A'	1459	1445	7.50
8	A'	1441	1428	2.97
9	A'	1395	1382	13.89
10	A'	1368	1355	2.54
11	A'	1363	1350	6.49
12	A'	1343	1330	23.87
13	A'	1265	1253	9.76
14	A'	1104	1094	11.18
15	A'	1035	1025	0.17
16	A'	938	930	7.32
17	A'	836	828	11.54
18	A'	681	675	12.29
19	A'	337	334	0.55
20	A'	188	186	8.01
21	A"	3035	3007	55.14
22	A"	3008	2981	0.69
23	A"	2951	2924	8.99
24	A"	1454	1441	8.39
25	A"	1280	1269	0.25
26	A"	1208	1197	0.14
27	A"	1109	1099	0.00
28	A"	918	910	0.01
29	A"	762	755	1.88
30	A"	642	636	4.68
31	A"	246	244	0.04
32	A"	184	183	1.01
33	A"	70	69	1.50

Atom	x (Å)	y (Å)	z (Å)
C1	2.290	-0.369	0.000
H2	2.818	-1.334	0.000
H3	2.623	0.191	0.889
H4	2.623	0.191	-0.889
C5	0.772	-0.568	0.000
H6	0.464	-1.160	-0.877
H7	0.464	-1.160	0.877
C8	0.000	0.750	0.000
H9	0.266	1.379	0.874
H10	0.266	1.379	-0.874
C11	-1.504	0.608	0.000
H12	-2.065	1.583	0.000
O13	-2.102	-0.450	0.000

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	C11	H12	O13
C1		1.1006	1.1023	1.1023	1.5308	2.1747	2.1747	2.5492	2.8133	2.8133	3.9180	4.7731	4.3927
H2	1.1006		1.7767	1.7767	2.1849	2.5182	2.5182	3.5058	3.8262	3.8262	4.7389	5.6890	4.9991
H3	1.1023	1.7767		1.7776	2.1893	3.0996	2.5475	2.8258	2.6393	3.1738	4.2426	4.9711	4.8506
H4	1.1023	1.7767	1.7776		2.1893	2.5475	3.0996	2.8258	3.1738	2.6393	4.2426	4.9711	4.8506
C5	1.5308	2.1849	2.1893	2.1893		1.1023	1.1023	1.5280	2.1932	2.1932	2.5622	3.5610	2.8765
H6	2.1747	2.5182	3.0996	2.5475	1.1023		1.7540	2.1532	3.0908	2.5471	2.7876	3.8336	2.8033
H7	2.1747	2.5182	2.5475	3.0996	1.1023	1.7540		2.1532	2.5471	3.0908	2.7876	3.8336	2.8033
C8	2.5492	3.5058	2.8258	2.8258	1.5280	2.1532	2.1532		1.1089	1.1089	1.5108	2.2269	2.4202
H9	2.8133	3.8262	2.6393	3.1738	2.1932	3.0908	2.5471	1.1089		1.7477	2.1196	2.4985	3.1170
H10	2.8133	3.8262	3.1738	2.6393	2.1932	2.5471	3.0908	1.1089	1.7477		2.1196	2.4985	3.1170
C11	3.9180	4.7389	4.2426	4.2426	2.5622	2.7876	2.7876	1.5108	2.1196	2.1196		1.1254	1.2148
H12	4.7731	5.6890	4.9711	4.9711	3.5610	3.8336	3.8336	2.2269	2.4985	2.4985	1.1254		2.0333
O13	4.3927	4.9991	4.8506	4.8506	2.8765	2.8033	2.8033	2.4202	3.1170	3.1170	1.2148	2.0333

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.304	C1	C5	H7	110.304
C1	C5	C8	112.898	H2	C1	H3	107.514
H2	C1	H4	107.514	H2	C1	C5	111.214
H3	C1	H4	107.474	H3	C1	C5	111.457
H4	C1	C5	111.457	C5	C8	H9	111.567
C5	C8	H10	111.567	C5	C8	C11	114.952
H6	C5	H7	105.421	H6	C5	C8	108.813
H7	C5	C8	108.813	C8	C11	H12	114.503
C8	C11	O13	124.882	H9	C8	H10	104.005
H9	C8	C11	107.018	H10	C8	C11	107.018
H12	C11	O13	120.614

All results from a given calculation for CHOCH₂CH₂CH₃ (Butanal)

using model chemistry: PBEPBE/6-311G**

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	-0.335
2	H	0.127
3	H	0.118
4	H	0.118
5	C	-0.264
6	H	0.138
7	H	0.138
8	C	-0.293
9	H	0.143
10	H	0.143
11	C	0.141
12	H	0.075
13	O	-0.249

	x	y	z	Total
	1.724	1.707	0.000	2.426
CHELPG
AIM
ESP

	x	y	z
x	8.674	-0.195	0.000
y	-0.195	7.817	0.000
z	0.000	0.000	5.942

<r²>	156.625
(<r²>)^1/2	12.515

All results from a given calculation for CHOCH2CH2CH3 (Butanal)

using model chemistry: PBEPBE/6-311G**

States and conformations

All results from a given calculation for CHOCH₂CH₂CH₃ (Butanal)