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	hartrees
Energy at 0K	-232.391063
Energy at 298.15K	-232.399635
Nuclear repulsion energy	172.039568

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3124	3003	29.08
2	A'	3061	2942	17.42
3	A'	3038	2921	24.18
4	A'	3012	2896	20.13
5	A'	2868	2758	148.71
6	A'	1844	1773	144.90
7	A'	1501	1443	5.20
8	A'	1481	1424	2.83
9	A'	1443	1387	10.61
10	A'	1418	1363	8.81
11	A'	1408	1354	2.45
12	A'	1390	1337	20.07
13	A'	1306	1255	4.43
14	A'	1137	1093	10.78
15	A'	1062	1021	0.10
16	A'	964	926	7.18
17	A'	861	827	8.48
18	A'	697	670	14.08
19	A'	343	330	0.71
20	A'	191	183	7.99
21	A"	3119	2998	47.38
22	A"	3093	2974	0.29
23	A"	3041	2924	7.38
24	A"	1496	1438	6.34
25	A"	1317	1267	0.13
26	A"	1248	1200	0.04
27	A"	1152	1108	0.10
28	A"	947	910	0.01
29	A"	783	753	1.82
30	A"	662	636	3.74
31	A"	252	242	0.01
32	A"	183	176	1.40
33	A"	76	73	1.68

Atom	x (Å)	y (Å)	z (Å)
C1	2.279	-0.369	0.000
H2	2.801	-1.331	0.000
H3	2.611	0.188	0.884
H4	2.611	0.188	-0.884
C5	0.766	-0.565	0.000
H6	0.460	-1.153	-0.872
H7	0.460	-1.153	0.872
C8	0.000	0.751	0.000
H9	0.263	1.374	0.870
H10	0.263	1.374	-0.870
C11	-1.498	0.603	0.000
H12	-2.058	1.569	0.000
O13	-2.086	-0.447	0.000

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	C11	H12	O13
C1		1.0942	1.0959	1.0959	1.5253	2.1642	2.1642	2.5393	2.8027	2.8027	3.9004	4.7499	4.3657
H2	1.0942		1.7673	1.7673	2.1742	2.5044	2.5044	3.4900	3.8091	3.8091	4.7143	5.6581	4.9663
H3	1.0959	1.7673		1.7671	2.1794	3.0832	2.5345	2.8131	2.6297	3.1605	4.2235	4.9480	4.8212
H4	1.0959	1.7673	1.7671		2.1794	2.5345	3.0832	2.8131	3.1605	2.6297	4.2235	4.9480	4.8212
C5	1.5253	2.1742	2.1794	2.1794		1.0957	1.0957	1.5229	2.1833	2.1833	2.5480	3.5393	2.8547
H6	2.1642	2.5044	3.0832	2.5345	1.0957		1.7443	2.1446	3.0753	2.5345	2.7714	3.8089	2.7824
H7	2.1642	2.5044	2.5345	3.0832	1.0957	1.7443		2.1446	2.5345	3.0753	2.7714	3.8089	2.7824
C8	2.5393	3.4900	2.8131	2.8131	1.5229	2.1446	2.1446		1.1014	1.1014	1.5058	2.2143	2.4060
H9	2.8027	3.8091	2.6297	3.1605	2.1833	3.0753	2.5345	1.1014		1.7392	2.1106	2.4866	3.0974
H10	2.8027	3.8091	3.1605	2.6297	2.1833	2.5345	3.0753	1.1014	1.7392		2.1106	2.4866	3.0974
C11	3.9004	4.7143	4.2235	4.2235	2.5480	2.7714	2.7714	1.5058	2.1106	2.1106		1.1158	1.2037
H12	4.7499	5.6581	4.9480	4.9480	3.5393	3.8089	3.8089	2.2143	2.4866	2.4866	1.1158		2.0161
O13	4.3657	4.9663	4.8212	4.8212	2.8547	2.7824	2.7824	2.4060	3.0974	3.0974	1.2037	2.0161

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.242	C1	C5	H7	110.242
C1	C5	C8	112.829	H2	C1	H3	107.593
H2	C1	H4	107.593	H2	C1	C5	111.123
H3	C1	H4	107.456	H3	C1	C5	111.438
H4	C1	C5	111.438	C5	C8	H9	111.598
C5	C8	H10	111.598	C5	C8	C11	114.554
H6	C5	H7	105.505	H6	C5	C8	108.874
H7	C5	C8	108.874	C8	C11	H12	114.446
C8	C11	O13	124.872	H9	C8	H10	104.286
H9	C8	C11	107.079	H10	C8	C11	107.079
H12	C11	O13	120.681

All results from a given calculation for CHOCH₂CH₂CH₃ (Butanal)

using model chemistry: B3PW91/6-31G(2df,p)

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	-0.450
2	H	0.143
3	H	0.138
4	H	0.138
5	C	-0.217
6	H	0.142
7	H	0.142
8	C	-0.330
9	H	0.149
10	H	0.149
11	C	0.153
12	H	0.095
13	O	-0.252

	x	y	z	Total
	1.729	1.759	0.000	2.466
CHELPG
AIM
ESP

	x	y	z
x	8.033	-0.162	0.000
y	-0.162	7.114	0.000
z	0.000	0.000	5.594

<r²>	154.572
(<r²>)^1/2	12.433

All results from a given calculation for CHOCH2CH2CH3 (Butanal)

using model chemistry: B3PW91/6-31G(2df,p)

States and conformations

All results from a given calculation for CHOCH₂CH₂CH₃ (Butanal)