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	hartrees
Energy at 0K	-232.443123
Energy at 298.15K
Nuclear repulsion energy	170.536869

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3013	3004	39.22
2	A'	2968	2959	21.10
3	A'	2952	2943	25.53
4	A'	2913	2904	25.28
5	A'	2748	2740	178.07
6	A'	1726	1721	147.81
7	A'	1475	1471	5.93
8	A'	1458	1454	2.14
9	A'	1412	1408	15.25
10	A'	1385	1381	0.48
11	A'	1378	1374	6.72
12	A'	1350	1346	18.21
13	A'	1281	1277	6.97
14	A'	1098	1095	10.66
15	A'	1006	1003	1.17
16	A'	933	930	9.59
17	A'	821	819	10.58
18	A'	672	670	12.77
19	A'	337	336	0.37
20	A'	189	188	7.85
21	A"	3010	3001	61.02
22	A"	2984	2975	0.13
23	A"	2924	2915	10.50
24	A"	1470	1466	6.01
25	A"	1293	1289	0.23
26	A"	1224	1220	0.06
27	A"	1121	1118	0.02
28	A"	926	924	0.00
29	A"	773	770	1.42
30	A"	651	649	3.26
31	A"	245	244	0.01
32	A"	175	174	1.24
33	A"	74	74	1.86

Atom	x (Å)	y (Å)	z (Å)
C1	2.306	-0.371	0.000
H2	2.833	-1.334	0.000
H3	2.636	0.187	0.886
H4	2.636	0.187	-0.886
C5	0.781	-0.577	0.000
H6	0.481	-1.169	-0.875
H7	0.481	-1.169	0.875
C8	0.000	0.744	0.000
H9	0.266	1.370	0.871
H10	0.266	1.370	-0.871
C11	-1.510	0.614	0.000
H12	-2.058	1.591	0.000
O13	-2.125	-0.436	0.000

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	C11	H12	O13
C1		1.0969	1.0984	1.0984	1.5385	2.1748	2.1748	2.5615	2.8198	2.8198	3.9409	4.7842	4.4311
H2	1.0969		1.7712	1.7712	2.1865	2.5142	2.5142	3.5131	3.8280	3.8280	4.7593	5.6979	5.0382
H3	1.0984	1.7712		1.7723	2.1932	3.0955	2.5457	2.8359	2.6482	3.1783	4.2608	4.9781	4.8824
H4	1.0984	1.7712	1.7723		2.1932	2.5457	3.0955	2.8359	3.1783	2.6482	4.2608	4.9781	4.8824
C5	1.5385	2.1865	2.1932	2.1932		1.0978	1.0978	1.5354	2.1945	2.1945	2.5822	3.5720	2.9094
H6	2.1748	2.5142	3.0955	2.5457	1.0978		1.7499	2.1584	3.0888	2.5478	2.8123	3.8508	2.8453
H7	2.1748	2.5142	2.5457	3.0955	1.0978	1.7499		2.1584	2.5478	3.0888	2.8123	3.8508	2.8453
C8	2.5615	3.5131	2.8359	2.8359	1.5354	2.1584	2.1584		1.1049	1.1049	1.5158	2.2249	2.4309
H9	2.8198	3.8280	2.6482	3.1783	2.1945	3.0888	2.5478	1.1049		1.7427	2.1179	2.4914	3.1203
H10	2.8198	3.8280	3.1783	2.6482	2.1945	2.5478	3.0888	1.1049	1.7427		2.1179	2.4914	3.1203
C11	3.9409	4.7593	4.2608	4.2608	2.5822	2.8123	2.8123	1.5158	2.1179	2.1179		1.1203	1.2164
H12	4.7842	5.6979	4.9781	4.9781	3.5720	3.8508	3.8508	2.2249	2.4914	2.4914	1.1203		2.0281
O13	4.4311	5.0382	4.8824	4.8824	2.9094	2.8453	2.8453	2.4309	3.1203	3.1203	1.2164	2.0281

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.037	C1	C5	H7	110.037
C1	C5	C8	112.880	H2	C1	H3	107.574
H2	C1	H4	107.574	H2	C1	C5	111.018
H3	C1	H4	107.563	H3	C1	C5	111.457
H4	C1	C5	111.457	C5	C8	H9	111.390
C5	C8	H10	111.390	C5	C8	C11	115.617
H6	C5	H7	105.687	H6	C5	C8	108.969
H7	C5	C8	108.969	C8	C11	H12	114.293
C8	C11	O13	125.319	H9	C8	H10	104.110
H9	C8	C11	106.781	H10	C8	C11	106.781
H12	C11	O13	120.387

All results from a given calculation for CHOCH₂CH₂CH₃ (Butanal)

using model chemistry: BLYP/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	-0.282
2	H	0.095
3	H	0.083
4	H	0.083
5	C	-0.115
6	H	0.087
7	H	0.087
8	C	-0.129
9	H	0.089
10	H	0.089
11	C	0.107
12	H	0.042
13	O	-0.235

	x	y	z	Total
	1.834	1.713	0.000	2.509
CHELPG
AIM
ESP

<r²>	158.498
(<r²>)^1/2	12.590

All results from a given calculation for CHOCH2CH2CH3 (Butanal)

using model chemistry: BLYP/cc-pVTZ

States and conformations

All results from a given calculation for CHOCH₂CH₂CH₃ (Butanal)