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	hartrees
Energy at 0K	-230.914493
Energy at 298.15K	-230.923315
Nuclear repulsion energy	171.626168

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3278	2950	72.19
2	A'	3232	2909	19.84
3	A'	3217	2895	132.48
4	A'	3189	2870	66.14
5	A'	3182	2864	2.17
6	A'	1883	1695	177.24
7	A'	1657	1491	12.36
8	A'	1646	1481	2.15
9	A'	1619	1457	20.65
10	A'	1570	1413	3.82
11	A'	1554	1398	6.81
12	A'	1530	1376	14.75
13	A'	1457	1311	11.76
14	A'	1242	1117	13.72
15	A'	1136	1022	0.54
16	A'	1059	953	2.67
17	A'	930	837	1.68
18	A'	732	659	24.94
19	A'	372	335	1.52
20	A'	210	189	12.31
21	A"	3292	2962	106.32
22	A"	3258	2932	16.66
23	A"	3225	2902	18.78
24	A"	1649	1484	10.10
25	A"	1443	1298	0.45
26	A"	1380	1242	0.41
27	A"	1281	1153	0.00
28	A"	1042	937	0.00
29	A"	878	790	0.66
30	A"	758	682	5.60
31	A"	252	227	0.04
32	A"	166	150	5.09
33	A"	83	75	4.66

Atom	x (Å)	y (Å)	z (Å)
C1	2.290	-0.358	0.000
H2	2.814	-1.307	0.000
H3	2.609	0.197	0.878
H4	2.609	0.197	-0.878
C5	0.769	-0.574	0.000
H6	0.478	-1.157	-0.866
H7	0.478	-1.157	0.866
C8	0.000	0.753	0.000
H9	0.270	1.353	0.867
H10	0.270	1.353	-0.867
C11	-1.501	0.611	0.000
H12	-2.062	1.544	0.000
O13	-2.101	-0.452	0.000

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	C11	H12	O13
C1		1.0843	1.0860	1.0860	1.5365	2.1613	2.1613	2.5451	2.7849	2.7849	3.9126	4.7495	4.3923
H2	1.0843		1.7529	1.7529	2.1727	2.4961	2.4961	3.4877	3.7811	3.7811	4.7221	5.6487	4.9895
H3	1.0860	1.7529		1.7555	2.1795	3.0680	2.5241	2.8082	2.6086	3.1383	4.2229	4.9402	4.8350
H4	1.0860	1.7529	1.7555		2.1795	2.5241	3.0680	2.8082	3.1383	2.6086	4.2229	4.9402	4.8350
C5	1.5365	2.1727	2.1795	2.1795		1.0836	1.0836	1.5341	2.1713	2.1713	2.5605	3.5358	2.8728
H6	2.1613	2.4961	3.0680	2.5241	1.0836		1.7326	2.1511	3.0571	2.5182	2.7912	3.8075	2.8109
H7	2.1613	2.4961	2.5241	3.0680	1.0836	1.7326		2.1511	2.5182	3.0571	2.7912	3.8075	2.8109
C8	2.5451	3.4877	2.8082	2.8082	1.5341	2.1511	2.1511		1.0883	1.0883	1.5079	2.2087	2.4226
H9	2.7849	3.7811	2.6086	3.1383	2.1713	3.0571	2.5182	1.0883		1.7340	2.1075	2.4962	3.1042
H10	2.7849	3.7811	3.1383	2.6086	2.1713	2.5182	3.0571	1.0883	1.7340		2.1075	2.4962	3.1042
C11	3.9126	4.7221	4.2229	4.2229	2.5605	2.7912	2.7912	1.5079	2.1075	2.1075		1.0891	1.2204
H12	4.7495	5.6487	4.9402	4.9402	3.5358	3.8075	3.8075	2.2087	2.4962	2.4962	1.0891		1.9962
O13	4.3923	4.9895	4.8350	4.8350	2.8728	2.8109	2.8109	2.4226	3.1042	3.1042	1.2204	1.9962

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.956	C1	C5	H7	109.956
C1	C5	C8	111.966	H2	C1	H3	107.739
H2	C1	H4	107.739	H2	C1	C5	110.816
H3	C1	H4	107.856	H3	C1	C5	111.264
H4	C1	C5	111.264	C5	C8	H9	110.627
C5	C8	H10	110.627	C5	C8	C11	114.637
H6	C5	H7	106.167	H6	C5	C8	109.312
H7	C5	C8	109.312	C8	C11	H12	115.593
C8	C11	O13	124.903	H9	C8	H10	105.621
H9	C8	C11	107.435	H10	C8	C11	107.435
H12	C11	O13	119.504

All results from a given calculation for CHOCH₂CH₂CH₃ (Butanal)

using model chemistry: HF/LANL2DZ

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	-0.556
2	H	0.186
3	H	0.163
4	H	0.163
5	C	-0.248
6	H	0.176
7	H	0.176
8	C	-0.353
9	H	0.187
10	H	0.187
11	C	0.114
12	H	0.159
13	O	-0.354

	x	y	z	Total
	2.211	2.663	0.000	3.461
CHELPG
AIM
ESP

	x	y	z
x	6.785	0.227	0.000
y	0.227	6.489	0.000
z	0.000	0.000	5.004

<r²>	156.345
(<r²>)^1/2	12.504

All results from a given calculation for CHOCH2CH2CH3 (Butanal)

using model chemistry: HF/LANL2DZ

States and conformations

All results from a given calculation for CHOCH₂CH₂CH₃ (Butanal)