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	hartrees
Energy at 0K	-230.986940
Energy at 298.15K	-230.995783
HF Energy	-230.986940
Nuclear repulsion energy	172.796921

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3268	2936	54.64
2	A'	3227	2900	17.56
3	A'	3198	2873	36.01
4	A'	3184	2861	51.30
5	A'	3140	2822	112.25
6	A'	2026	1820	199.09
7	A'	1652	1485	4.28
8	A'	1635	1469	1.57
9	A'	1606	1443	8.98
10	A'	1571	1412	4.97
11	A'	1561	1402	3.59
12	A'	1548	1391	21.80
13	A'	1448	1301	2.33
14	A'	1230	1105	12.45
15	A'	1120	1006	1.23
16	A'	1037	932	5.99
17	A'	925	831	2.66
18	A'	742	667	23.68
19	A'	371	333	1.44
20	A'	213	192	10.15
21	A"	3273	2941	81.89
22	A"	3244	2915	6.91
23	A"	3205	2880	15.46
24	A"	1645	1478	5.46
25	A"	1448	1301	0.19
26	A"	1378	1239	0.00
27	A"	1279	1149	0.22
28	A"	1039	934	0.49
29	A"	862	774	1.01
30	A"	734	660	1.50
31	A"	262	236	0.03
32	A"	175	157	3.28
33	A"	91	81	3.03

Atom	x (Å)	y (Å)	z (Å)
C1	2.276	-0.368	0.000
H2	2.794	-1.322	0.000
H3	2.602	0.184	0.877
H4	2.602	0.184	-0.877
C5	0.762	-0.570	0.000
H6	0.465	-1.150	-0.867
H7	0.465	-1.150	0.867
C8	0.000	0.752	0.000
H9	0.265	1.358	0.867
H10	0.265	1.358	-0.867
C11	-1.500	0.601	0.000
H12	-2.060	1.543	0.000
O13	-2.078	-0.437	0.000

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	C11	H12	O13
C1		1.0851	1.0865	1.0865	1.5278	2.1546	2.1546	2.5370	2.7889	2.7889	3.8983	4.7387	4.3551
H2	1.0851		1.7532	1.7532	2.1668	2.4905	2.4905	3.4796	3.7856	3.7856	4.7045	5.6362	4.9519
H3	1.0865	1.7532		1.7544	2.1735	3.0640	2.5190	2.8041	2.6158	3.1437	4.2152	4.9347	4.8021
H4	1.0865	1.7532	1.7544		2.1735	2.5190	3.0640	2.8041	3.1437	2.6158	4.2152	4.9347	4.8021
C5	1.5278	2.1668	2.1735	2.1735		1.0849	1.0849	1.5258	2.1715	2.1715	2.5466	3.5251	2.8432
H6	2.1546	2.4905	3.0640	2.5190	1.0849		1.7343	2.1422	3.0561	2.5168	2.7715	3.7927	2.7806
H7	2.1546	2.4905	2.5190	3.0640	1.0849	1.7343		2.1422	2.5168	3.0561	2.7715	3.7927	2.7806
C8	2.5370	3.4796	2.8041	2.8041	1.5258	2.1422	2.1422		1.0900	1.0900	1.5074	2.2065	2.3946
H9	2.7889	3.7856	2.6158	3.1437	2.1715	3.0561	2.5168	1.0900		1.7330	2.1066	2.4878	3.0764
H10	2.7889	3.7856	3.1437	2.6158	2.1715	2.5168	3.0561	1.0900	1.7330		2.1066	2.4878	3.0764
C11	3.8983	4.7045	4.2152	4.2152	2.5466	2.7715	2.7715	1.5074	2.1066	2.1066		1.0961	1.1883
H12	4.7387	5.6362	4.9347	4.9347	3.5251	3.7927	3.7927	2.2065	2.4878	2.4878	1.0961		1.9802
O13	4.3551	4.9519	4.8021	4.8021	2.8432	2.7806	2.7806	2.3946	3.0764	3.0764	1.1883	1.9802

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.958	C1	C5	H7	109.958
C1	C5	C8	112.369	H2	C1	H3	107.671
H2	C1	H4	107.671	H2	C1	C5	110.914
H3	C1	H4	107.679	H3	C1	C5	111.364
H4	C1	C5	111.364	C5	C8	H9	111.130
C5	C8	H10	111.130	C5	C8	C11	114.183
H6	C5	H7	106.127	H6	C5	C8	109.115
H7	C5	C8	109.115	C8	C11	H12	114.971
C8	C11	O13	124.900	H9	C8	H10	105.303
H9	C8	C11	107.304	H10	C8	C11	107.304
H12	C11	O13	120.129

All results from a given calculation for CHOCH₂CH₂CH₃ (Butanal)

using model chemistry: HF/6-31G*

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	-0.484
2	H	0.170
3	H	0.157
4	H	0.157
5	C	-0.299
6	H	0.179
7	H	0.179
8	C	-0.427
9	H	0.184
10	H	0.184
11	C	0.332
12	H	0.144
13	O	-0.474

	x	y	Total
	1.802	2.163	2.815
CHELPG	1.827	2.178	2.843
AIM	-1.051	-1.406	1.756
ESP	1.826	2.179	2.843

	x	y	z
x	6.937	0.009	-0.000
y	0.009	6.588	-0.001
z	-0.000	-0.001	5.167

<r²>	154.342
(<r²>)^1/2	12.423

All results from a given calculation for CHOCH2CH2CH3 (Butanal)

using model chemistry: HF/6-31G*

States and conformations

All results from a given calculation for CHOCH₂CH₂CH₃ (Butanal)