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	hartrees
Energy at 0K	-231.069292
Energy at 298.15K	-231.078147
Nuclear repulsion energy	173.063813

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3216	2922	54.49
2	A'	3177	2886	14.92
3	A'	3150	2862	36.09
4	A'	3137	2850	38.77
5	A'	3068	2788	108.95
6	A'	1995	1813	233.98
7	A'	1627	1478	7.12
8	A'	1609	1462	1.38
9	A'	1576	1432	11.02
10	A'	1543	1402	7.69
11	A'	1539	1398	7.72
12	A'	1528	1388	16.13
13	A'	1431	1300	1.86
14	A'	1218	1107	11.10
15	A'	1108	1007	1.24
16	A'	1025	932	6.93
17	A'	913	830	3.11
18	A'	739	671	23.91
19	A'	369	335	1.19
20	A'	208	189	9.90
21	A"	3221	2927	80.71
22	A"	3190	2898	5.60
23	A"	3155	2867	13.15
24	A"	1616	1469	6.25
25	A"	1432	1301	0.12
26	A"	1364	1239	0.00
27	A"	1269	1153	0.00
28	A"	1031	937	0.10
29	A"	853	775	0.87
30	A"	725	659	1.87
31	A"	263	239	0.01
32	A"	177	161	3.81
33	A"	91	83	3.53

Atom	x (Å)	y (Å)	z (Å)
C1	2.277	-0.366	0.000
H2	2.798	-1.316	0.000
H3	2.599	0.187	0.876
H4	2.599	0.187	-0.876
C5	0.766	-0.574	0.000
H6	0.472	-1.156	-0.866
H7	0.472	-1.156	0.866
C8	0.000	0.742	0.000
H9	0.260	1.349	0.866
H10	0.260	1.349	-0.866
C11	-1.498	0.600	0.000
H12	-2.049	1.549	0.000
O13	-2.085	-0.425	0.000

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	C11	H12	O13
C1		1.0833	1.0851	1.0851	1.5253	2.1517	2.1517	2.5319	2.7854	2.7854	3.8960	4.7308	4.3617
H2	1.0833		1.7509	1.7509	2.1632	2.4868	2.4868	3.4730	3.7805	3.7805	4.7032	5.6301	4.9629
H3	1.0851	1.7509		1.7524	2.1700	3.0598	2.5153	2.7985	2.6120	3.1394	4.2098	4.9224	4.8042
H4	1.0851	1.7509	1.7524		2.1700	2.5153	3.0598	2.7985	3.1394	2.6120	4.2098	4.9224	4.8042
C5	1.5253	2.1632	2.1700	2.1700		1.0836	1.0836	1.5226	2.1690	2.1690	2.5497	3.5256	2.8542
H6	2.1517	2.4868	3.0598	2.5153	1.0836		1.7321	2.1385	3.0525	2.5138	2.7769	3.7974	2.7965
H7	2.1517	2.4868	2.5153	3.0598	1.0836	1.7321		2.1385	2.5138	3.0525	2.7769	3.7974	2.7965
C8	2.5319	3.4730	2.7985	2.7985	1.5226	2.1385	2.1385		1.0889	1.0889	1.5044	2.2024	2.3890
H9	2.7854	3.7805	2.6120	3.1394	2.1690	3.0525	2.5138	1.0889		1.7310	2.0977	2.4743	3.0651
H10	2.7854	3.7805	3.1394	2.6120	2.1690	2.5138	3.0525	1.0889	1.7310		2.0977	2.4743	3.0651
C11	3.8960	4.7032	4.2098	4.2098	2.5497	2.7769	2.7769	1.5044	2.0977	2.0977		1.0975	1.1810
H12	4.7308	5.6301	4.9224	4.9224	3.5256	3.7974	3.7974	2.2024	2.4743	2.4743	1.0975		1.9738
O13	4.3617	4.9629	4.8042	4.8042	2.8542	2.7965	2.7965	2.3890	3.0651	3.0651	1.1810	1.9738

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.973	C1	C5	H7	109.973
C1	C5	C8	112.348	H2	C1	H3	107.689
H2	C1	H4	107.689	H2	C1	C5	110.904
H3	C1	H4	107.697	H3	C1	C5	111.343
H4	C1	C5	111.343	C5	C8	H9	111.227
C5	C8	H10	111.227	C5	C8	C11	114.771
H6	C5	H7	106.109	H6	C5	C8	109.120
H7	C5	C8	109.120	C8	C11	H12	114.759
C8	C11	O13	125.221	H9	C8	H10	105.281
H9	C8	C11	106.885	H10	C8	C11	106.885
H12	C11	O13	120.020

All results from a given calculation for CHOCH₂CH₂CH₃ (Butanal)

using model chemistry: HF/6-311+G(3df,2p)

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	-0.457
2	H	0.122
3	H	0.128
4	H	0.128
5	C	-0.049
6	H	0.127
7	H	0.127
8	C	-0.213
9	H	0.147
10	H	0.147
11	C	0.453
12	H	0.110
13	O	-0.773

	x	y	z	Total
	1.977	2.155	0.000	2.924
CHELPG
AIM
ESP

	x	y	z
x	8.344	-0.052	0.000
y	-0.052	7.482	0.000
z	0.000	0.000	6.070

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for CHOCH2CH2CH3 (Butanal)

using model chemistry: HF/6-311+G(3df,2p)

States and conformations

All results from a given calculation for CHOCH₂CH₂CH₃ (Butanal)