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	hartrees
Energy at 0K	-232.165930
Energy at 298.15K	-232.174421
Nuclear repulsion energy	170.714455

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3052	3034	28.03
2	A'	2984	2967	17.17
3	A'	2964	2947	27.25
4	A'	2934	2917	22.36
5	A'	2755	2739	184.21
6	A'	1767	1757	143.71
7	A'	1432	1423	5.12
8	A'	1412	1404	2.61
9	A'	1377	1369	5.88
10	A'	1355	1347	6.04
11	A'	1348	1341	5.03
12	A'	1331	1323	28.01
13	A'	1253	1246	4.32
14	A'	1103	1097	9.36
15	A'	1044	1038	0.20
16	A'	939	933	7.80
17	A'	841	836	10.66
18	A'	680	676	11.74
19	A'	337	335	0.62
20	A'	189	187	7.56
21	A"	3044	3026	45.32
22	A"	3017	3000	1.85
23	A"	2961	2944	7.77
24	A"	1423	1415	6.53
25	A"	1268	1260	0.22
26	A"	1196	1189	0.15
27	A"	1099	1093	0.05
28	A"	913	907	0.00
29	A"	760	755	2.43
30	A"	643	639	3.93
31	A"	254	253	0.05
32	A"	190	189	0.58
33	A"	74	73	1.29

Atom	x (Å)	y (Å)	z (Å)
C1	2.289	-0.370	0.000
H2	2.820	-1.343	0.000
H3	2.628	0.194	0.894
H4	2.628	0.194	-0.894
C5	0.772	-0.565	0.000
H6	0.459	-1.162	-0.883
H7	0.459	-1.162	0.883
C8	0.000	0.754	0.000
H9	0.266	1.389	0.879
H10	0.266	1.389	-0.879
C11	-1.505	0.608	0.000
H12	-2.070	1.592	0.000
O13	-2.099	-0.456	0.000

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	C11	H12	O13
C1		1.1085	1.1105	1.1105	1.5301	2.1811	2.1811	2.5506	2.8216	2.8216	3.9186	4.7806	4.3892
H2	1.1085		1.7893	1.7893	2.1917	2.5278	2.5278	3.5149	3.8423	3.8423	4.7454	5.7037	4.9988
H3	1.1105	1.7893		1.7886	2.1958	3.1148	2.5583	2.8317	2.6466	3.1858	4.2487	4.9822	4.8545
H4	1.1105	1.7893	1.7886		2.1958	2.5583	3.1148	2.8317	3.1858	2.6466	4.2487	4.9822	4.8545
C5	1.5301	2.1917	2.1958	2.1958		1.1106	1.1106	1.5282	2.2015	2.2015	2.5612	3.5675	2.8728
H6	2.1811	2.5278	3.1148	2.5583	1.1106		1.7651	2.1589	3.1062	2.5584	2.7873	3.8416	2.7962
H7	2.1811	2.5278	2.5583	3.1148	1.1106	1.7651		2.1589	2.5584	3.1062	2.7873	3.8416	2.7962
C8	2.5506	3.5149	2.8317	2.8317	1.5282	2.1589	2.1589		1.1166	1.1166	1.5121	2.2331	2.4231
H9	2.8216	3.8423	2.6466	3.1858	2.2015	3.1062	2.5584	1.1166		1.7580	2.1260	2.5043	3.1262
H10	2.8216	3.8423	3.1858	2.6466	2.2015	2.5584	3.1062	1.1166	1.7580		2.1260	2.5043	3.1262
C11	3.9186	4.7454	4.2487	4.2487	2.5612	2.7873	2.7873	1.5121	2.1260	2.1260		1.1344	1.2191
H12	4.7806	5.7037	4.9822	4.9822	3.5675	3.8416	3.8416	2.2331	2.5043	2.5043	1.1344		2.0486
O13	4.3892	4.9988	4.8545	4.8545	2.8728	2.7962	2.7962	2.4231	3.1262	3.1262	1.2191	2.0486

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.360	C1	C5	H7	110.360
C1	C5	C8	113.025	H2	C1	H3	107.480
H2	C1	H4	107.480	H2	C1	C5	111.323
H3	C1	H4	107.279	H3	C1	C5	111.526
H4	C1	C5	111.526	C5	C8	H9	111.743
C5	C8	H10	111.743	C5	C8	C11	114.793
H6	C5	H7	105.248	H6	C5	C8	108.768
H7	C5	C8	108.768	C8	C11	H12	114.328
C8	C11	O13	124.693	H9	C8	H10	103.856
H9	C8	C11	106.990	H10	C8	C11	106.990
H12	C11	O13	120.979

All results from a given calculation for CHOCH₂CH₂CH₃ (Butanal)

using model chemistry: PBEPBE/cc-pVDZ

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	-0.053
2	H	0.032
3	H	0.031
4	H	0.031
5	C	-0.066
6	H	0.035
7	H	0.035
8	C	-0.084
9	H	0.048
10	H	0.048
11	C	0.123
12	H	-0.013
13	O	-0.167

	x	y	z	Total
	1.659	1.586	0.000	2.296
CHELPG
AIM
ESP

	x	y	z
x	8.498	-0.237	0.000
y	-0.237	7.605	0.000
z	0.000	0.000	5.751

<r²>	156.622
(<r²>)^1/2	12.515

All results from a given calculation for CHOCH2CH2CH3 (Butanal)

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

All results from a given calculation for CHOCH₂CH₂CH₃ (Butanal)