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	hartrees
Energy at 0K	-232.466964
Energy at 298.15K	-232.475539
HF Energy	-232.466964
Nuclear repulsion energy	172.305207

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3137	2996	32.34
2	A'	3072	2934	17.51
3	A'	3049	2912	26.01
4	A'	3029	2892	21.07
5	A'	2901	2771	135.65
6	A'	1851	1768	178.39
7	A'	1513	1445	8.77
8	A'	1497	1430	3.61
9	A'	1458	1392	12.44
10	A'	1435	1371	9.21
11	A'	1430	1365	9.90
12	A'	1416	1353	14.64
13	A'	1329	1269	7.85
14	A'	1148	1097	11.17
15	A'	1065	1017	0.25
16	A'	978	934	6.84
17	A'	869	830	8.78
18	A'	706	674	15.47
19	A'	354	338	0.63
20	A'	198	189	8.97
21	A"	3126	2985	55.81
22	A"	3103	2963	0.07
23	A"	3058	2921	8.39
24	A"	1507	1440	8.75
25	A"	1337	1277	0.25
26	A"	1266	1209	0.10
27	A"	1163	1110	0.00
28	A"	963	920	0.00
29	A"	797	761	1.16
30	A"	666	637	3.51
31	A"	238	227	0.03
32	A"	162	154	1.81
33	A"	70	67	2.59

Atom	x (Å)	y (Å)	z (Å)
C1	2.277	-0.361	0.000
H2	2.805	-1.316	0.000
H3	2.600	0.197	0.882
H4	2.600	0.197	-0.882
C5	0.767	-0.569	0.000
H6	0.468	-1.156	-0.871
H7	0.468	-1.156	0.871
C8	0.000	0.746	0.000
H9	0.264	1.360	0.870
H10	0.264	1.360	-0.870
C11	-1.496	0.604	0.000
H12	-2.066	1.554	0.000
O13	-2.086	-0.445	0.000

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	C11	H12	O13
C1		1.0909	1.0929	1.0929	1.5245	2.1597	2.1597	2.5320	2.7882	2.7882	3.8952	4.7471	4.3643
H2	1.0909		1.7634	1.7634	2.1704	2.4993	2.4993	3.4810	3.7915	3.7915	4.7104	5.6539	4.9681
H3	1.0929	1.7634		1.7649	2.1739	3.0743	2.5252	2.8000	2.6099	3.1438	4.2102	4.9392	4.8117
H4	1.0929	1.7634	1.7649		2.1739	2.5252	3.0743	2.8000	3.1438	2.6099	4.2102	4.9392	4.8117
C5	1.5245	2.1704	2.1739	2.1739		1.0919	1.0919	1.5222	2.1754	2.1754	2.5495	3.5408	2.8560
H6	2.1597	2.4993	3.0743	2.5252	1.0919		1.7423	2.1430	3.0663	2.5239	2.7774	3.8111	2.7906
H7	2.1597	2.4993	2.5252	3.0743	1.0919	1.7423		2.1430	2.5239	3.0663	2.7774	3.8111	2.7906
C8	2.5320	3.4810	2.8000	2.8000	1.5222	2.1430	2.1430		1.0974	1.0974	1.5031	2.2189	2.4019
H9	2.7882	3.7915	2.6099	3.1438	2.1754	3.0663	2.5239	1.0974		1.7404	2.1039	2.4947	3.0881
H10	2.7882	3.7915	3.1438	2.6099	2.1754	2.5239	3.0663	1.0974	1.7404		2.1039	2.4947	3.0881
C11	3.8952	4.7104	4.2102	4.2102	2.5495	2.7774	2.7774	1.5031	2.1039	2.1039		1.1081	1.2033
H12	4.7471	5.6539	4.9392	4.9392	3.5408	3.8111	3.8111	2.2189	2.4947	2.4947	1.1081		1.9993
O13	4.3643	4.9681	4.8117	4.8117	2.8560	2.7906	2.7906	2.4019	3.0881	3.0881	1.2033	1.9993

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.167	C1	C5	H7	110.167
C1	C5	C8	112.412	H2	C1	H3	107.706
H2	C1	H4	107.706	H2	C1	C5	111.075
H3	C1	H4	107.694	H3	C1	C5	111.243
H4	C1	C5	111.243	C5	C8	H9	111.253
C5	C8	H10	111.253	C5	C8	C11	114.856
H6	C5	H7	105.841	H6	C5	C8	109.015
H7	C5	C8	109.015	C8	C11	H12	115.543
C8	C11	O13	124.754	H9	C8	H10	104.934
H9	C8	C11	106.973	H10	C8	C11	106.973
H12	C11	O13	119.702

All results from a given calculation for CHOCH₂CH₂CH₃ (Butanal)

using model chemistry: wB97X-D/TZVP

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	-0.360
2	H	0.134
3	H	0.111
4	H	0.111
5	C	-0.209
6	H	0.127
7	H	0.127
8	C	-0.196
9	H	0.132
10	H	0.132
11	C	0.107
12	H	0.071
13	O	-0.286

	x	y	z	Total
	1.892	1.974	0.000	2.734
CHELPG
AIM
ESP

	x	y	z
x	8.405	-0.016	0.000
y	-0.016	7.760	0.000
z	0.000	0.000	6.110

<r²>	154.842
(<r²>)^1/2	12.444

All results from a given calculation for CHOCH2CH2CH3 (Butanal)

using model chemistry: wB97X-D/TZVP

States and conformations

All results from a given calculation for CHOCH₂CH₂CH₃ (Butanal)