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	hartrees
Energy at 0K	-231.047331
Energy at 298.15K	-231.056197
Nuclear repulsion energy	172.855693

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3224	2929	59.66
2	A'	3185	2894	17.10
3	A'	3155	2867	39.30
4	A'	3146	2858	37.79
5	A'	3076	2794	127.33
6	A'	2006	1822	221.17
7	A'	1626	1477	6.42
8	A'	1609	1461	1.52
9	A'	1578	1433	9.69
10	A'	1546	1405	10.62
11	A'	1537	1397	8.47
12	A'	1527	1387	14.72
13	A'	1429	1298	3.26
14	A'	1219	1107	11.92
15	A'	1111	1009	1.15
16	A'	1027	933	6.43
17	A'	916	832	2.84
18	A'	740	672	25.13
19	A'	369	335	1.33
20	A'	210	191	9.96
21	A"	3230	2935	89.82
22	A"	3199	2907	7.10
23	A"	3166	2877	15.84
24	A"	1616	1468	6.54
25	A"	1433	1301	0.20
26	A"	1362	1238	0.02
27	A"	1267	1151	0.05
28	A"	1032	937	0.23
29	A"	854	776	0.93
30	A"	728	661	1.76
31	A"	263	239	0.03
32	A"	183	166	3.67
33	A"	89	81	2.90

Atom	x (Å)	y (Å)	z (Å)
C1	2.278	-0.371	0.000
H2	2.796	-1.325	0.000
H3	2.603	0.182	0.878
H4	2.603	0.182	-0.878
C5	0.764	-0.573	0.000
H6	0.468	-1.154	-0.868
H7	0.468	-1.154	0.868
C8	0.000	0.747	0.000
H9	0.262	1.354	0.867
H10	0.262	1.354	-0.867
C11	-1.500	0.602	0.000
H12	-2.055	1.551	0.000
O13	-2.083	-0.427	0.000

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	C11	H12	O13
C1		1.0855	1.0872	1.0872	1.5273	2.1546	2.1546	2.5376	2.7919	2.7919	3.9010	4.7397	4.3614
H2	1.0855		1.7543	1.7543	2.1666	2.4900	2.4900	3.4799	3.7885	3.7885	4.7078	5.6388	4.9607
H3	1.0872	1.7543		1.7561	2.1732	3.0644	2.5187	2.8051	2.6191	3.1474	4.2170	4.9338	4.8066
H4	1.0872	1.7543	1.7561		2.1732	2.5187	3.0644	2.8051	3.1474	2.6191	4.2170	4.9338	4.8066
C5	1.5273	2.1666	2.1732	2.1732		1.0855	1.0855	1.5248	2.1719	2.1719	2.5503	3.5289	2.8508
H6	2.1546	2.4900	3.0644	2.5187	1.0855		1.7350	2.1414	3.0568	2.5168	2.7762	3.7989	2.7908
H7	2.1546	2.4900	2.5187	3.0644	1.0855	1.7350		2.1414	2.5168	3.0568	2.7762	3.7989	2.7908
C8	2.5376	3.4799	2.8051	2.8051	1.5248	2.1414	2.1414		1.0906	1.0906	1.5068	2.2062	2.3911
H9	2.7919	3.7885	2.6191	3.1474	2.1719	3.0568	2.5168	1.0906		1.7346	2.1026	2.4810	3.0696
H10	2.7919	3.7885	3.1474	2.6191	2.1719	2.5168	3.0568	1.0906	1.7346		2.1026	2.4810	3.0696
C11	3.9010	4.7078	4.2170	4.2170	2.5503	2.7762	2.7762	1.5068	2.1026	2.1026		1.0993	1.1826
H12	4.7397	5.6388	4.9338	4.9338	3.5289	3.7989	3.7989	2.2062	2.4810	2.4810	1.0993		1.9780
O13	4.3614	4.9607	4.8066	4.8066	2.8508	2.7908	2.7908	2.3911	3.0696	3.0696	1.1826	1.9780

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.943	C1	C5	H7	109.943
C1	C5	C8	112.489	H2	C1	H3	107.693
H2	C1	H4	107.693	H2	C1	C5	110.900
H3	C1	H4	107.728	H3	C1	C5	111.327
H4	C1	C5	111.327	C5	C8	H9	111.201
C5	C8	H10	111.201	C5	C8	C11	114.539
H6	C5	H7	106.098	H6	C5	C8	109.080
H7	C5	C8	109.080	C8	C11	H12	114.777
C8	C11	O13	125.085	H9	C8	H10	105.362
H9	C8	C11	107.004	H10	C8	C11	107.004
H12	C11	O13	120.138

All results from a given calculation for CHOCH₂CH₂CH₃ (Butanal)

using model chemistry: HF/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	-0.236
2	H	0.098
3	H	0.085
4	H	0.085
5	C	-0.185
6	H	0.105
7	H	0.105
8	C	-0.264
9	H	0.113
10	H	0.113
11	C	0.291
12	H	0.068
13	O	-0.379

	x	y	z	Total
	1.838	2.123	0.000	2.808
CHELPG
AIM
ESP

	x	y	z
x	7.445	-0.035	0.000
y	-0.035	6.997	0.000
z	0.000	0.000	5.499

<r²>	154.600
(<r²>)^1/2	12.434

All results from a given calculation for CHOCH2CH2CH3 (Butanal)

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

States and conformations

All results from a given calculation for CHOCH₂CH₂CH₃ (Butanal)