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	hartrees
Energy at 0K	-231.184345
Energy at 298.15K	-231.193007
Nuclear repulsion energy	171.168669

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3114	3004	32.40
2	A'	3071	2964	12.38
3	A'	3045	2938	21.27
4	A'	3023	2917	16.27
5	A'	2895	2794	151.35
6	A'	1739	1678	78.34
7	A'	1571	1516	7.00
8	A'	1551	1497	4.31
9	A'	1507	1454	20.43
10	A'	1467	1416	1.69
11	A'	1442	1391	5.31
12	A'	1402	1353	8.00
13	A'	1336	1289	17.84
14	A'	1146	1106	16.52
15	A'	1038	1002	0.80
16	A'	974	940	7.43
17	A'	857	827	9.14
18	A'	697	673	11.67
19	A'	354	342	0.90
20	A'	206	198	9.20
21	A"	3119	3010	48.19
22	A"	3091	2982	1.35
23	A"	3046	2939	5.86
24	A"	1570	1515	8.46
25	A"	1364	1316	0.23
26	A"	1292	1247	0.36
27	A"	1182	1140	0.08
28	A"	985	951	0.12
29	A"	817	788	1.39
30	A"	697	672	7.39
31	A"	251	242	0.03
32	A"	192	186	1.10
33	A"	69	67	1.21

Atom	x (Å)	y (Å)	z (Å)
C1	2.282	-0.366	0.000
H2	2.792	-1.335	0.000
H3	2.606	0.190	0.888
H4	2.606	0.190	-0.888
C5	0.752	-0.555	0.000
H6	0.443	-1.132	-0.878
H7	0.443	-1.132	0.878
C8	0.000	0.786	0.000
H9	0.271	1.391	0.880
H10	0.271	1.391	-0.880
C11	-1.503	0.603	0.000
H12	-2.074	1.553	0.000
O13	-2.068	-0.491	0.000

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	C11	H12	O13
C1		1.0953	1.0965	1.0965	1.5412	2.1777	2.1777	2.5564	2.8113	2.8113	3.9075	4.7606	4.3520
H2	1.0953		1.7746	1.7746	2.1840	2.5164	2.5164	3.5067	3.8158	3.8158	4.7125	5.6593	4.9331
H3	1.0965	1.7746		1.7754	2.1863	3.0901	2.5361	2.8173	2.6258	3.1652	4.2249	4.9556	4.8066
H4	1.0965	1.7746	1.7754		2.1863	2.5361	3.0901	2.8173	3.1652	2.6258	4.2249	4.9556	4.8066
C5	1.5412	2.1840	2.1863	2.1863		1.0957	1.0957	1.5375	2.1887	2.1887	2.5355	3.5264	2.8213
H6	2.1777	2.5164	3.0901	2.5361	1.0957		1.7557	2.1559	3.0798	2.5292	2.7511	3.7842	2.7360
H7	2.1777	2.5164	2.5361	3.0901	1.0957	1.7557		2.1559	2.5292	3.0798	2.7511	3.7842	2.7360
C8	2.5564	3.5067	2.8173	2.8173	1.5375	2.1559	2.1559		1.1013	1.1013	1.5145	2.2118	2.4306
H9	2.8113	3.8158	2.6258	3.1652	2.1887	3.0798	2.5292	1.1013		1.7592	2.1317	2.5105	3.1285
H10	2.8113	3.8158	3.1652	2.6258	2.1887	2.5292	3.0798	1.1013	1.7592		2.1317	2.5105	3.1285
C11	3.9075	4.7125	4.2249	4.2249	2.5355	2.7511	2.7511	1.5145	2.1317	2.1317		1.1089	1.2309
H12	4.7606	5.6593	4.9556	4.9556	3.5264	3.7842	3.7842	2.2118	2.5105	2.5105	1.1089		2.0443
O13	4.3520	4.9331	4.8066	4.8066	2.8213	2.7360	2.7360	2.4306	3.1285	3.1285	1.2309	2.0443

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.199	C1	C5	H7	110.199
C1	C5	C8	112.268	H2	C1	H3	108.121
H2	C1	H4	108.121	H2	C1	C5	110.719
H3	C1	H4	108.101	H3	C1	C5	110.835
H4	C1	C5	110.835	C5	C8	H9	110.995
C5	C8	H10	110.995	C5	C8	C11	112.349
H6	C5	H7	106.486	H6	C5	C8	108.752
H7	C5	C8	108.752	C8	C11	H12	114.043
C8	C11	O13	124.259	H9	C8	H10	106.005
H9	C8	C11	108.116	H10	C8	C11	108.116
H12	C11	O13	121.698

All results from a given calculation for CHOCH₂CH₂CH₃ (Butanal)

using model chemistry: B3LYP/3-21G

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	ESP
1	C	-0.555	-0.446
2	H	0.193	0.114
3	H	0.185	0.116
4	H	0.185	0.116
5	C	-0.370	0.142
6	H	0.205	0.016
7	H	0.205	0.016
8	C	-0.488	-0.185
9	H	0.216	0.058
10	H	0.216	0.058
11	C	0.265	0.456
12	H	0.156	-0.039
13	O	-0.413	-0.423

	x	y	z	Total
	1.558	1.820	0.000	2.396
CHELPG
AIM
ESP	1.570	1.818	0.000	2.402

	x	y	z
x	6.991	-0.062	0.000
y	-0.062	6.486	0.000
z	0.000	0.000	4.899

<r²>	154.840
(<r²>)^1/2	12.443

All results from a given calculation for CHOCH2CH2CH3 (Butanal)

using model chemistry: B3LYP/3-21G

States and conformations

All results from a given calculation for CHOCH₂CH₂CH₃ (Butanal)