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	hartrees
Energy at 0K	-232.429200
Energy at 298.15K	-232.437787
Nuclear repulsion energy	171.957311

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3140	3009	32.18
2	A'	3079	2951	15.77
3	A'	3051	2923	27.90
4	A'	3029	2903	24.79
5	A'	2906	2785	135.57
6	A'	1829	1753	179.54
7	A'	1486	1424	8.02
8	A'	1469	1408	1.94
9	A'	1433	1373	8.77
10	A'	1409	1351	11.54
11	A'	1401	1343	16.38
12	A'	1393	1335	11.05
13	A'	1303	1248	4.68
14	A'	1141	1094	9.31
15	A'	1074	1029	0.08
16	A'	971	931	6.89
17	A'	870	834	8.04
18	A'	700	671	14.84
19	A'	346	332	0.69
20	A'	190	182	8.74
21	A"	3136	3005	52.47
22	A"	3112	2982	0.22
23	A"	3060	2932	7.99
24	A"	1479	1417	7.33
25	A"	1314	1259	0.20
26	A"	1245	1193	0.10
27	A"	1147	1099	0.03
28	A"	946	907	0.02
29	A"	783	750	1.22
30	A"	658	630	3.81
31	A"	247	237	0.01
32	A"	179	172	2.22
33	A"	76	72	2.24

Atom	x (Å)	y (Å)	z (Å)
C1	2.279	-0.361	0.000
H2	2.809	-1.322	0.000
H3	2.607	0.199	0.887
H4	2.607	0.199	-0.887
C5	0.770	-0.569	0.000
H6	0.469	-1.159	-0.875
H7	0.469	-1.159	0.875
C8	0.000	0.741	0.000
H9	0.261	1.366	0.872
H10	0.261	1.366	-0.872
C11	-1.495	0.604	0.000
H12	-2.056	1.570	0.000
O13	-2.095	-0.444	0.000

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	C11	H12	O13
C1		1.0969	1.0987	1.0987	1.5230	2.1629	2.1629	2.5320	2.7955	2.7955	3.8957	4.7461	4.3748
H2	1.0969		1.7716	1.7716	2.1732	2.5030	2.5030	3.4853	3.8044	3.8044	4.7152	5.6597	4.9816
H3	1.0987	1.7716		1.7730	2.1792	3.0851	2.5327	2.8068	2.6201	3.1554	4.2163	4.9409	4.8277
H4	1.0987	1.7716	1.7730		2.1792	2.5327	3.0851	2.8068	3.1554	2.6201	4.2163	4.9409	4.8277
C5	1.5230	2.1732	2.1792	2.1792		1.0978	1.0978	1.5199	2.1822	2.1822	2.5510	3.5446	2.8679
H6	2.1629	2.5030	3.0851	2.5327	1.0978		1.7502	2.1446	3.0777	2.5339	2.7812	3.8203	2.8023
H7	2.1629	2.5030	2.5327	3.0851	1.0978	1.7502		2.1446	2.5339	3.0777	2.7812	3.8203	2.8023
C8	2.5320	3.4853	2.8068	2.8068	1.5199	2.1446	2.1446		1.1038	1.1038	1.5012	2.2168	2.4069
H9	2.7955	3.8044	2.6201	3.1554	2.1822	3.0777	2.5339	1.1038		1.7436	2.1036	2.4845	3.0964
H10	2.7955	3.8044	3.1554	2.6201	2.1822	2.5339	3.0777	1.1038	1.7436		2.1036	2.4845	3.0964
C11	3.8957	4.7152	4.2163	4.2163	2.5510	2.7812	2.7812	1.5012	2.1036	2.1036		1.1170	1.2078
H12	4.7461	5.6597	4.9409	4.9409	3.5446	3.8203	3.8203	2.2168	2.4845	2.4845	1.1170		2.0145
O13	4.3748	4.9816	4.8277	4.8277	2.8679	2.8023	2.8023	2.4069	3.0964	3.0964	1.2078	2.0145

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.172	C1	C5	H7	110.172
C1	C5	C8	112.629	H2	C1	H3	107.592
H2	C1	H4	107.592	H2	C1	C5	111.047
H3	C1	H4	107.584	H3	C1	C5	111.416
H4	C1	C5	111.416	C5	C8	H9	111.570
C5	C8	H10	111.570	C5	C8	C11	115.217
H6	C5	H7	105.713	H6	C5	C8	108.955
H7	C5	C8	108.955	C8	C11	H12	114.917
C8	C11	O13	125.019	H9	C8	H10	104.334
H9	C8	C11	106.711	H10	C8	C11	106.711
H12	C11	O13	120.063

All results from a given calculation for CHOCH₂CH₂CH₃ (Butanal)

using model chemistry: mPW1PW91/aug-cc-pVDZ

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	0.423
2	H	-0.125
3	H	-0.119
4	H	-0.119
5	C	0.642
6	H	-0.259
7	H	-0.259
8	C	0.206
9	H	-0.174
10	H	-0.174
11	C	0.666
12	H	-0.200
13	O	-0.509

	x	y	z	Total
	1.958	1.926	0.000	2.747
CHELPG
AIM
ESP

	x	y	z
x	9.348	-0.082	0.000
y	-0.082	8.270	0.000
z	0.000	0.000	6.527

<r²>	155.341
(<r²>)^1/2	12.464

All results from a given calculation for CHOCH2CH2CH3 (Butanal)

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

All results from a given calculation for CHOCH₂CH₂CH₃ (Butanal)