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	hartrees
Energy at 0K	-232.378449
Energy at 298.15K	-232.386876
Nuclear repulsion energy	169.780385

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3022	3016	38.45
2	A'	2975	2969	18.04
3	A'	2951	2945	29.70
4	A'	2915	2910	26.78
5	A'	2762	2757	166.84
6	A'	1708	1705	166.65
7	A'	1445	1442	6.24
8	A'	1428	1425	1.77
9	A'	1387	1385	13.24
10	A'	1361	1358	7.00
11	A'	1355	1353	2.28
12	A'	1334	1331	21.44
13	A'	1259	1257	4.51
14	A'	1091	1089	9.80
15	A'	1012	1010	0.57
16	A'	931	929	8.77
17	A'	823	822	9.59
18	A'	668	667	12.36
19	A'	336	335	0.38
20	A'	188	188	7.99
21	A"	3020	3015	60.03
22	A"	2997	2991	0.62
23	A"	2933	2928	10.58
24	A"	1437	1435	5.98
25	A"	1272	1270	0.29
26	A"	1205	1203	0.09
27	A"	1103	1101	0.11
28	A"	911	910	0.01
29	A"	761	759	0.95
30	A"	637	636	3.04
31	A"	236	236	0.01
32	A"	170	170	1.63
33	A"	72	72	2.10

Atom	x (Å)	y (Å)	z (Å)
C1	2.313	-0.366	0.000
H2	2.847	-1.335	0.000
H3	2.642	0.198	0.894
H4	2.642	0.198	-0.894
C5	0.786	-0.580	0.000
H6	0.487	-1.176	-0.883
H7	0.487	-1.176	0.883
C8	0.000	0.743	0.000
H9	0.266	1.374	0.878
H10	0.266	1.374	-0.878
C11	-1.514	0.615	0.000
H12	-2.069	1.597	0.000
O13	-2.135	-0.440	0.000

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	C11	H12	O13
C1		1.1055	1.1071	1.1071	1.5426	2.1842	2.1842	2.5656	2.8271	2.8271	3.9508	4.8017	4.4485
H2	1.1055		1.7858	1.7858	2.1951	2.5249	2.5249	3.5246	3.8433	3.8433	4.7767	5.7235	5.0612
H3	1.1071	1.7858		1.7873	2.2029	3.1130	2.5566	2.8423	2.6520	3.1892	4.2716	4.9951	4.9018
H4	1.1071	1.7858	1.7873		2.2029	2.5566	3.1130	2.8423	3.1892	2.6520	4.2716	4.9951	4.9018
C5	1.5426	2.1951	2.2029	2.2029		1.1059	1.1059	1.5392	2.2048	2.2048	2.5915	3.5900	2.9235
H6	2.1842	2.5249	3.1130	2.5566	1.1059		1.7650	2.1679	3.1066	2.5598	2.8265	3.8729	2.8620
H7	2.1842	2.5249	2.5566	3.1130	1.1059	1.7650		2.1679	2.5598	3.1066	2.8265	3.8729	2.8620
C8	2.5656	3.5246	2.8423	2.8423	1.5392	2.1679	2.1679		1.1131	1.1131	1.5191	2.2379	2.4409
H9	2.8271	3.8433	2.6520	3.1892	2.2048	3.1066	2.5598	1.1131		1.7555	2.1242	2.5037	3.1344
H10	2.8271	3.8433	3.1892	2.6520	2.2048	2.5598	3.1066	1.1131	1.7555		2.1242	2.5037	3.1344
C11	3.9508	4.7767	4.2716	4.2716	2.5915	2.8265	2.8265	1.5191	2.1242	2.1242		1.1280	1.2247
H12	4.8017	5.7235	4.9951	4.9951	3.5900	3.8729	3.8729	2.2379	2.5037	2.5037	1.1280		2.0388
O13	4.4485	5.0612	4.9018	4.9018	2.9235	2.8620	2.8620	2.4409	3.1344	3.1344	1.2247	2.0388

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.023	C1	C5	H7	110.023
C1	C5	C8	112.712	H2	C1	H3	107.629
H2	C1	H4	107.629	H2	C1	C5	110.897
H3	C1	H4	107.651	H3	C1	C5	111.425
H4	C1	C5	111.425	C5	C8	H9	111.448
C5	C8	H10	111.448	C5	C8	C11	115.849
H6	C5	H7	105.878	H6	C5	C8	108.983
H7	C5	C8	108.983	C8	C11	H12	114.629
C8	C11	O13	125.301	H9	C8	H10	104.101
H9	C8	C11	106.591	H10	C8	C11	106.591
H12	C11	O13	120.070

All results from a given calculation for CHOCH₂CH₂CH₃ (Butanal)

using model chemistry: BLYP/aug-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	0.971
2	H	-0.346
3	H	-0.331
4	H	-0.331
5	C	1.248
6	H	-0.507
7	H	-0.507
8	C	0.738
9	H	-0.434
10	H	-0.434
11	C	0.772
12	H	-0.415
13	O	-0.424

	x	y	z	Total
	1.981	1.805	0.000	2.680
CHELPG
AIM
ESP

	x	y	z
x	10.187	-0.121	0.000
y	-0.121	8.951	0.000
z	0.000	0.000	6.937

<r²>	159.847
(<r²>)^1/2	12.643

All results from a given calculation for CHOCH2CH2CH3 (Butanal)

using model chemistry: BLYP/aug-cc-pVDZ

States and conformations

All results from a given calculation for CHOCH₂CH₂CH₃ (Butanal)