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	hartrees
Energy at 0K	-232.240627
Energy at 298.15K	-232.249108
Nuclear repulsion energy	171.275849

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3036	3015	31.19
2	A'	2979	2959	18.52
3	A'	2961	2940	24.04
4	A'	2927	2907	22.66
5	A'	2759	2740	172.09
6	A'	1752	1740	148.61
7	A'	1456	1446	7.09
8	A'	1439	1429	2.64
9	A'	1393	1383	12.90
10	A'	1367	1357	2.89
11	A'	1363	1354	5.23
12	A'	1340	1331	24.36
13	A'	1266	1257	8.63
14	A'	1104	1096	10.14
15	A'	1032	1025	0.14
16	A'	937	931	8.00
17	A'	834	828	11.68
18	A'	679	675	12.04
19	A'	336	333	0.47
20	A'	186	185	7.92
21	A"	3030	3009	48.90
22	A"	3003	2983	0.47
23	A"	2947	2927	7.24
24	A"	1451	1441	7.28
25	A"	1279	1270	0.21
26	A"	1209	1200	0.09
27	A"	1110	1102	0.01
28	A"	917	911	0.01
29	A"	761	756	1.86
30	A"	639	635	4.27
31	A"	248	246	0.01
32	A"	181	180	1.10
33	A"	75	74	1.74

Atom	x (Å)	y (Å)	z (Å)
C1	2.289	-0.363	0.000
H2	2.821	-1.325	0.000
H3	2.618	0.198	0.887
H4	2.618	0.198	-0.887
C5	0.774	-0.569	0.000
H6	0.470	-1.162	-0.876
H7	0.470	-1.162	0.876
C8	0.000	0.744	0.000
H9	0.264	1.373	0.872
H10	0.264	1.373	-0.872
C11	-1.501	0.606	0.000
H12	-2.057	1.582	0.000
O13	-2.105	-0.447	0.000

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	C11	H12	O13
C1		1.0987	1.1004	1.1004	1.5284	2.1707	2.1707	2.5428	2.8066	2.8066	3.9121	4.7616	4.3948
H2	1.0987		1.7741	1.7741	2.1813	2.5134	2.5134	3.4982	3.8180	3.8180	4.7336	5.6783	5.0033
H3	1.1004	1.7741		1.7744	2.1854	3.0939	2.5425	2.8179	2.6315	3.1655	4.2336	4.9560	4.8491
H4	1.1004	1.7741	1.7744		2.1854	2.5425	3.0939	2.8179	3.1655	2.6315	4.2336	4.9560	4.8491
C5	1.5284	2.1813	2.1854	2.1854		1.1004	1.1004	1.5249	2.1895	2.1895	2.5612	3.5562	2.8821
H6	2.1707	2.5134	3.0939	2.5425	1.1004		1.7514	2.1501	3.0862	2.5435	2.7894	3.8323	2.8126
H7	2.1707	2.5134	2.5425	3.0939	1.1004	1.7514		2.1501	2.5435	3.0862	2.7894	3.8323	2.8126
C8	2.5428	3.4982	2.8179	2.8179	1.5249	2.1501	2.1501		1.1070	1.1070	1.5075	2.2212	2.4189
H9	2.8066	3.8180	2.6315	3.1655	2.1895	3.0862	2.5435	1.1070		1.7446	2.1126	2.4880	3.1119
H10	2.8066	3.8180	3.1655	2.6315	2.1895	2.5435	3.0862	1.1070	1.7446		2.1126	2.4880	3.1119
C11	3.9121	4.7336	4.2336	4.2336	2.5612	2.7894	2.7894	1.5075	2.1126	2.1126		1.1232	1.2142
H12	4.7616	5.6783	4.9560	4.9560	3.5562	3.8323	3.8323	2.2212	2.4880	2.4880	1.1232		2.0299
O13	4.3948	5.0033	4.8491	4.8491	2.8821	2.8126	2.8126	2.4189	3.1119	3.1119	1.2142	2.0299

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.267	C1	C5	H7	110.267
C1	C5	C8	112.774	H2	C1	H3	107.558
H2	C1	H4	107.558	H2	C1	C5	111.205
H3	C1	H4	107.456	H3	C1	C5	111.430
H4	C1	C5	111.430	C5	C8	H9	111.605
C5	C8	H10	111.605	C5	C8	C11	115.260
H6	C5	H7	105.467	H6	C5	C8	108.896
H7	C5	C8	108.896	C8	C11	H12	114.412
C8	C11	O13	125.086	H9	C8	H10	103.998
H9	C8	C11	106.806	H10	C8	C11	106.806
H12	C11	O13	120.502

All results from a given calculation for CHOCH₂CH₂CH₃ (Butanal)

using model chemistry: PBEPBE/cc-pVTZ

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	-0.292
2	H	0.102
3	H	0.089
4	H	0.089
5	C	-0.142
6	H	0.094
7	H	0.094
8	C	-0.139
9	H	0.093
10	H	0.093
11	C	0.098
12	H	0.041
13	O	-0.221

	x	y	z	Total
	1.821	1.707	0.000	2.496
CHELPG
AIM
ESP

	x	y	z
x	9.306	-0.225	0.000
y	-0.225	8.198	0.000
z	0.000	0.000	6.346

<r²>	156.519
(<r²>)^1/2	12.511

All results from a given calculation for CHOCH2CH2CH3 (Butanal)

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

All results from a given calculation for CHOCH₂CH₂CH₃ (Butanal)