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	hartrees
Energy at 0K	-232.424151
Energy at 298.15K	-232.432749
Nuclear repulsion energy	172.076611

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3110	2994	40.87
2	A'	3056	2942	20.48
3	A'	3033	2920	30.37
4	A'	3008	2896	26.16
5	A'	2871	2763	171.78
6	A'	1835	1767	163.38
7	A'	1519	1462	9.37
8	A'	1501	1445	3.46
9	A'	1459	1405	16.24
10	A'	1427	1374	5.41
11	A'	1422	1369	8.63
12	A'	1407	1354	19.03
13	A'	1320	1270	9.19
14	A'	1142	1100	11.97
15	A'	1064	1025	0.18
16	A'	969	933	6.42
17	A'	864	832	8.72
18	A'	701	674	14.64
19	A'	347	334	0.72
20	A'	194	186	8.57
21	A"	3107	2991	66.79
22	A"	3082	2967	0.01
23	A"	3031	2918	10.97
24	A"	1516	1459	9.87
25	A"	1337	1287	0.16
26	A"	1262	1215	0.10
27	A"	1156	1113	0.02
28	A"	955	919	0.00
29	A"	790	760	1.65
30	A"	665	641	4.88
31	A"	252	242	0.04
32	A"	184	177	1.65
33	A"	78	75	1.78

Atom	x (Å)	y (Å)	z (Å)
C1	2.279	-0.366	0.000
H2	2.805	-1.324	0.000
H3	2.612	0.190	0.883
H4	2.612	0.190	-0.883
C5	0.768	-0.566	0.000
H6	0.465	-1.156	-0.871
H7	0.465	-1.156	0.871
C8	0.000	0.747	0.000
H9	0.266	1.369	0.869
H10	0.266	1.369	-0.869
C11	-1.498	0.602	0.000
H12	-2.061	1.565	0.000
O13	-2.091	-0.444	0.000

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	C11	H12	O13
C1		1.0935	1.0951	1.0951	1.5239	2.1616	2.1616	2.5362	2.7962	2.7962	3.8987	4.7499	4.3706
H2	1.0935		1.7637	1.7637	2.1735	2.5022	2.5022	3.4872	3.8026	3.8026	4.7145	5.6592	4.9746
H3	1.0951	1.7637		1.7653	2.1797	3.0817	2.5341	2.8129	2.6261	3.1564	4.2236	4.9504	4.8271
H4	1.0951	1.7637	1.7653		2.1797	2.5341	3.0817	2.8129	3.1564	2.6261	4.2236	4.9504	4.8271
C5	1.5239	2.1735	2.1797	2.1797		1.0949	1.0949	1.5215	2.1800	2.1800	2.5493	3.5418	2.8618
H6	2.1616	2.5022	3.0817	2.5341	1.0949		1.7420	2.1445	3.0732	2.5335	2.7758	3.8138	2.7930
H7	2.1616	2.5022	2.5341	3.0817	1.0949	1.7420		2.1445	2.5335	3.0732	2.7758	3.8138	2.7930
C8	2.5362	3.4872	2.8129	2.8129	1.5215	2.1445	2.1445		1.1009	1.1009	1.5046	2.2172	2.4067
H9	2.7962	3.8026	2.6261	3.1564	2.1800	3.0732	2.5335	1.1009		1.7373	2.1099	2.4912	3.0979
H10	2.7962	3.8026	3.1564	2.6261	2.1800	2.5335	3.0732	1.1009	1.7373		2.1099	2.4912	3.0979
C11	3.8987	4.7145	4.2236	4.2236	2.5493	2.7758	2.7758	1.5046	2.1099	2.1099		1.1150	1.2032
H12	4.7499	5.6592	4.9504	4.9504	3.5418	3.8138	3.8138	2.2172	2.4912	2.4912	1.1150		2.0091
O13	4.3706	4.9746	4.8271	4.8271	2.8618	2.7930	2.7930	2.4067	3.0979	3.0979	1.2032	2.0091

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.181	C1	C5	H7	110.181
C1	C5	C8	112.776	H2	C1	H3	107.380
H2	C1	H4	107.380	H2	C1	C5	111.215
H3	C1	H4	107.410	H3	C1	C5	111.612
H4	C1	C5	111.612	C5	C8	H9	111.460
C5	C8	H10	111.460	C5	C8	C11	114.798
H6	C5	H7	105.411	H6	C5	C8	109.009
H7	C5	C8	109.009	C8	C11	H12	114.825
C8	C11	O13	125.077	H9	C8	H10	104.193
H9	C8	C11	107.131	H10	C8	C11	107.131
H12	C11	O13	120.097

All results from a given calculation for CHOCH₂CH₂CH₃ (Butanal)

using model chemistry: B3PW91/6-311G*

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	-0.651
2	H	0.229
3	H	0.217
4	H	0.217
5	C	-0.438
6	H	0.232
7	H	0.232
8	C	-0.524
9	H	0.238
10	H	0.238
11	C	0.133
12	H	0.163
13	O	-0.287

	x	y	z	Total
	1.752	1.847	0.000	2.546
CHELPG
AIM
ESP

<r²>	155.092
(<r²>)^1/2	12.454

All results from a given calculation for CHOCH2CH2CH3 (Butanal)

using model chemistry: B3PW91/6-311G*

States and conformations

All results from a given calculation for CHOCH₂CH₂CH₃ (Butanal)