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	hartrees
Energy at 0K	-232.199922
Energy at 298.15K	-232.208529
Nuclear repulsion energy	172.222314

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3151	2996	31.24
2	A'	3086	2935	18.07
3	A'	3064	2914	24.81
4	A'	3036	2887	21.78
5	A'	2920	2777	152.79
6	A'	1865	1774	146.03
7	A'	1534	1459	6.32
8	A'	1515	1440	3.04
9	A'	1477	1405	12.94
10	A'	1444	1373	5.33
11	A'	1438	1367	6.85
12	A'	1423	1353	18.76
13	A'	1329	1263	5.58
14	A'	1154	1097	11.86
15	A'	1080	1027	0.10
16	A'	979	931	6.19
17	A'	877	834	8.38
18	A'	705	670	13.89
19	A'	350	332	0.87
20	A'	197	187	8.64
21	A"	3144	2990	52.60
22	A"	3119	2966	0.15
23	A"	3066	2916	8.56
24	A"	1530	1455	7.98
25	A"	1338	1272	0.17
26	A"	1267	1205	0.06
27	A"	1166	1109	0.17
28	A"	958	911	0.02
29	A"	795	756	1.95
30	A"	675	642	4.25
31	A"	255	243	0.03
32	A"	181	172	1.28
33	A"	79	76	1.71

Atom	x (Å)	y (Å)	z (Å)
C1	2.281	-0.363	0.000
H2	2.812	-1.318	0.000
H3	2.590	0.201	0.886
H4	2.590	0.201	-0.886
C5	0.761	-0.583	0.000
H6	0.470	-1.159	-0.881
H7	0.470	-1.159	0.881
C8	0.000	0.749	0.000
H9	0.296	1.336	0.881
H10	0.296	1.336	-0.881
C11	-1.491	0.620	0.000
H12	-2.074	1.537	0.000
O13	-2.094	-0.440	0.000

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	C11	H12	O13
C1		1.0930	1.0948	1.0948	1.5354	2.1655	2.1655	2.5373	2.7570	2.7570	3.8976	4.7514	4.3752
H2	1.0930		1.7723	1.7723	2.1792	2.5078	2.5078	3.4902	3.7618	3.7618	4.7196	5.6595	4.9842
H3	1.0948	1.7723		1.7716	2.1783	3.0771	2.5190	2.7919	2.5598	3.1101	4.1973	4.9325	4.8101
H4	1.0948	1.7723	1.7716		2.1783	2.5190	3.0771	2.7919	3.1101	2.5598	4.1973	4.9325	4.8101
C5	1.5354	2.1792	2.1783	2.1783		1.0926	1.0926	1.5338	2.1616	2.1616	2.5530	3.5399	2.8584
H6	2.1655	2.5078	3.0771	2.5190	1.0926		1.7627	2.1537	3.0594	2.5010	2.7906	3.8101	2.8048
H7	2.1655	2.5078	2.5190	3.0771	1.0926	1.7627		2.1537	2.5010	3.0594	2.7906	3.8101	2.8048
C8	2.5373	3.4902	2.7919	2.7919	1.5338	2.1537	2.1537		1.0989	1.0989	1.4965	2.2190	2.4078
H9	2.7570	3.7618	2.5598	3.1101	2.1616	3.0594	2.5010	1.0989		1.7614	2.1168	2.5367	3.1048
H10	2.7570	3.7618	3.1101	2.5598	2.1616	2.5010	3.0594	1.0989	1.7614		2.1168	2.5367	3.1048
C11	3.8976	4.7196	4.1973	4.1973	2.5530	2.7906	2.7906	1.4965	2.1168	2.1168		1.0864	1.2195
H12	4.7514	5.6595	4.9325	4.9325	3.5399	3.8101	3.8101	2.2190	2.5367	2.5367	1.0864		1.9764
O13	4.3752	4.9842	4.8101	4.8101	2.8584	2.8048	2.8048	2.4078	3.1048	3.1048	1.2195	1.9764

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.825	C1	C5	H7	109.825
C1	C5	C8	111.520	H2	C1	H3	108.204
H2	C1	H4	108.204	H2	C1	C5	110.881
H3	C1	H4	108.026	H3	C1	C5	110.711
H4	C1	C5	110.711	C5	C8	H9	109.274
C5	C8	H10	109.274	C5	C8	C11	114.806
H6	C5	H7	107.541	H6	C5	C8	109.020
H7	C5	C8	109.020	C8	C11	H12	117.553
C8	C11	O13	124.571	H9	C8	H10	106.532
H9	C8	C11	108.316	H10	C8	C11	108.316
H12	C11	O13	117.876

All results from a given calculation for CHOCH₂CH₂CH₃ (Butanal)

using model chemistry: HSEh1PBE/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	-0.518
2	H	0.177
3	H	0.167
4	H	0.167
5	C	-0.309
6	H	0.183
7	H	0.183
8	C	-0.412
9	H	0.189
10	H	0.189
11	C	0.241
12	H	0.127
13	O	-0.384

	x	y	z	Total
	1.725	1.852	0.000	2.531
CHELPG
AIM
ESP

	x	y	z
x	7.545	-0.075	0.000
y	-0.075	6.910	0.000
z	0.000	0.000	5.311

<r²>	153.996
(<r²>)^1/2	12.410

All results from a given calculation for CHOCH2CH2CH3 (Butanal)

using model chemistry: HSEh1PBE/6-31G*

States and conformations

All results from a given calculation for CHOCH₂CH₂CH₃ (Butanal)