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	hartrees
Energy at 0K	-232.337420
Energy at 298.15K	-232.346056
Nuclear repulsion energy	172.603281

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3158	2998	31.59
2	A'	3096	2939	17.48
3	A'	3072	2917	25.44
4	A'	3048	2893	21.35
5	A'	2931	2783	150.21
6	A'	1870	1775	145.13
7	A'	1536	1458	5.77
8	A'	1518	1441	2.61
9	A'	1480	1405	11.83
10	A'	1446	1372	7.64
11	A'	1438	1365	6.59
12	A'	1427	1354	16.87
13	A'	1333	1265	5.93
14	A'	1154	1095	11.02
15	A'	1082	1027	0.11
16	A'	978	929	6.55
17	A'	877	833	8.10
18	A'	704	668	13.95
19	A'	345	328	1.02
20	A'	203	193	8.26
21	A"	3152	2993	53.65
22	A"	3128	2970	0.05
23	A"	3078	2922	8.75
24	A"	1531	1454	7.60
25	A"	1348	1280	0.19
26	A"	1268	1204	0.05
27	A"	1165	1106	0.15
28	A"	959	910	0.01
29	A"	797	756	1.88
30	A"	675	641	3.98
31	A"	254	241	0.02
32	A"	181	172	1.35
33	A"	94	89	1.68

Atom	x (Å)	y (Å)	z (Å)
C1	2.266	-0.366	0.000
H2	2.783	-1.328	0.000
H3	2.598	0.189	0.882
H4	2.598	0.189	-0.882
C5	0.757	-0.555	0.000
H6	0.447	-1.140	-0.871
H7	0.447	-1.140	0.871
C8	0.000	0.761	0.000
H9	0.265	1.379	0.870
H10	0.265	1.379	-0.870
C11	-1.493	0.600	0.000
H12	-2.073	1.548	0.000
O13	-2.063	-0.464	0.000

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	C11	H12	O13
C1		1.0925	1.0941	1.0941	1.5206	2.1600	2.1600	2.5305	2.7938	2.7938	3.8808	4.7417	4.3298
H2	1.0925		1.7646	1.7646	2.1689	2.5008	2.5008	3.4802	3.7984	3.7984	4.6909	5.6437	4.9228
H3	1.0941	1.7646		1.7649	2.1732	3.0771	2.5287	2.8030	2.6195	3.1515	4.2055	4.9439	4.7887
H4	1.0941	1.7646	1.7649		2.1732	2.5287	3.0771	2.8030	3.1515	2.6195	4.2055	4.9439	4.7887
C5	1.5206	2.1689	2.1732	2.1732		1.0938	1.0938	1.5185	2.1771	2.1771	2.5290	3.5254	2.8213
H6	2.1600	2.5008	3.0771	2.5287	1.0938		1.7418	2.1381	3.0671	2.5252	2.7471	3.7853	2.7411
H7	2.1600	2.5008	2.5287	3.0771	1.0938	1.7418		2.1381	2.5252	3.0671	2.7471	3.7853	2.7411
C8	2.5305	3.4802	2.8030	2.8030	1.5185	2.1381	2.1381		1.0992	1.0992	1.5019	2.2169	2.3994
H9	2.7938	3.7984	2.6195	3.1515	2.1771	3.0671	2.5252	1.0992		1.7398	2.1105	2.4997	3.0937
H10	2.7938	3.7984	3.1515	2.6195	2.1771	2.5252	3.0671	1.0992	1.7398		2.1105	2.4997	3.0937
C11	3.8808	4.6909	4.2055	4.2055	2.5290	2.7471	2.7471	1.5019	2.1105	2.1105		1.1113	1.2066
H12	4.7417	5.6437	4.9439	4.9439	3.5254	3.7853	3.7853	2.2169	2.4997	2.4997	1.1113		2.0117
O13	4.3298	4.9228	4.7887	4.7887	2.8213	2.7411	2.7411	2.3994	3.0937	3.0937	1.2066	2.0117

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.356	C1	C5	H7	110.356
C1	C5	C8	112.748	H2	C1	H3	107.607
H2	C1	H4	107.607	H2	C1	C5	111.142
H3	C1	H4	107.512	H3	C1	C5	111.389
H4	C1	C5	111.389	C5	C8	H9	111.538
C5	C8	H10	111.538	C5	C8	C11	113.718
H6	C5	H7	105.545	H6	C5	C8	108.783
H7	C5	C8	108.783	C8	C11	H12	115.255
C8	C11	O13	124.362	H9	C8	H10	104.628
H9	C8	C11	107.450	H10	C8	C11	107.450
H12	C11	O13	120.383

All results from a given calculation for CHOCH₂CH₂CH₃ (Butanal)

using model chemistry: B1B95/6-31G*

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	-0.494
2	H	0.169
3	H	0.159
4	H	0.159
5	C	-0.297
6	H	0.176
7	H	0.176
8	C	-0.397
9	H	0.182
10	H	0.182
11	C	0.247
12	H	0.121
13	O	-0.385

	x	y	z	Total
	1.691	1.860	0.000	2.514
CHELPG
AIM
ESP

	x	y	z
x	7.512	-0.081	0.000
y	-0.081	6.883	0.000
z	0.000	0.000	5.291

<r²>	153.120
(<r²>)^1/2	12.374

All results from a given calculation for CHOCH2CH2CH3 (Butanal)

using model chemistry: B1B95/6-31G*

States and conformations

All results from a given calculation for CHOCH₂CH₂CH₃ (Butanal)