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	hartrees
Energy at 0K	-232.334301
Energy at 298.15K	-232.342773
HF Energy	-232.334301
Nuclear repulsion energy	170.735413

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3061	3008	43.67
2	A'	3004	2953	22.24
3	A'	2979	2928	37.98
4	A'	2947	2896	32.12
5	A'	2809	2760	181.94
6	A'	1753	1723	177.65
7	A'	1483	1458	6.93
8	A'	1468	1442	2.17
9	A'	1421	1397	16.19
10	A'	1394	1370	1.30
11	A'	1387	1363	6.81
12	A'	1367	1344	22.93
13	A'	1288	1266	5.05
14	A'	1112	1093	10.82
15	A'	1029	1012	0.49
16	A'	946	929	7.92
17	A'	836	822	10.60
18	A'	679	667	11.99
19	A'	343	337	0.43
20	A'	192	189	8.42
21	A"	3059	3006	68.79
22	A"	3035	2983	0.19
23	A"	2975	2924	11.50
24	A"	1480	1455	8.15
25	A"	1301	1279	0.27
26	A"	1230	1209	0.12
27	A"	1123	1104	0.03
28	A"	930	914	0.00
29	A"	777	763	1.25
30	A"	649	638	3.53
31	A"	245	241	0.04
32	A"	165	162	1.33
33	A"	74	73	2.17

Atom	x (Å)	y (Å)	z (Å)
C1	2.299	-0.355	0.000
H2	2.836	-1.314	0.000
H3	2.621	0.209	0.888
H4	2.621	0.209	-0.888
C5	0.780	-0.574	0.000
H6	0.482	-1.166	-0.877
H7	0.482	-1.166	0.877
C8	0.000	0.743	0.000
H9	0.264	1.368	0.873
H10	0.264	1.368	-0.873
C11	-1.507	0.606	0.000
H12	-2.063	1.579	0.000
O13	-2.118	-0.450	0.000

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	C11	H12	O13
C1		1.0986	1.1002	1.1002	1.5347	2.1747	2.1747	2.5480	2.8058	2.8058	3.9254	4.7715	4.4176
H2	1.0986		1.7755	1.7755	2.1851	2.5170	2.5170	3.5036	3.8170	3.8170	4.7485	5.6893	5.0286
H3	1.1002	1.7755		1.7757	2.1891	3.0959	2.5434	2.8188	2.6267	3.1625	4.2413	4.9607	4.8663
H4	1.1002	1.7755	1.7757		2.1891	2.5434	3.0959	2.8188	3.1625	2.6267	4.2413	4.9607	4.8663
C5	1.5347	2.1851	2.1891	2.1891		1.0995	1.0995	1.5312	2.1914	2.1914	2.5736	3.5663	2.9003
H6	2.1747	2.5170	3.0959	2.5434	1.0995		1.7547	2.1558	3.0879	2.5436	2.8045	3.8444	2.8353
H7	2.1747	2.5170	2.5434	3.0959	1.0995	1.7547		2.1558	2.5436	3.0879	2.8045	3.8444	2.8353
C8	2.5480	3.5036	2.8188	2.8188	1.5312	2.1558	2.1558		1.1061	1.1061	1.5130	2.2258	2.4308
H9	2.8058	3.8170	2.6267	3.1625	2.1914	3.0879	2.5436	1.1061		1.7469	2.1168	2.4949	3.1216
H10	2.8058	3.8170	3.1625	2.6267	2.1914	2.5436	3.0879	1.1061	1.7469		2.1168	2.4949	3.1216
C11	3.9254	4.7485	4.2413	4.2413	2.5736	2.8045	2.8045	1.5130	2.1168	2.1168		1.1202	1.2203
H12	4.7715	5.6893	4.9607	4.9607	3.5663	3.8444	3.8444	2.2258	2.4949	2.4949	1.1202		2.0296
O13	4.4176	5.0286	4.8663	4.8663	2.9003	2.8353	2.8353	2.4308	3.1216	3.1216	1.2203	2.0296

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.168	C1	C5	H7	110.168
C1	C5	C8	112.667	H2	C1	H3	107.610
H2	C1	H4	107.610	H2	C1	C5	111.224
H3	C1	H4	107.542	H3	C1	C5	111.331
H4	C1	C5	111.331	C5	C8	H9	111.265
C5	C8	H10	111.265	C5	C8	C11	115.411
H6	C5	H7	105.704	H6	C5	C8	108.942
H7	C5	C8	108.942	C8	C11	H12	115.018
C8	C11	O13	125.089	H9	C8	H10	104.405
H9	C8	C11	106.895	H10	C8	C11	106.895
H12	C11	O13	119.893

All results from a given calculation for CHOCH₂CH₂CH₃ (Butanal)

using model chemistry: B97D3/6-31+G**

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	-0.606
2	H	0.158
3	H	0.151
4	H	0.151
5	C	-0.193
6	H	0.167
7	H	0.167
8	C	-0.163
9	H	0.169
10	H	0.169
11	C	0.058
12	H	0.109
13	O	-0.337

	x	y	z	Total
	1.980	1.900	0.000	2.744
CHELPG
AIM
ESP

	x	y	z
x	9.115	0.035	0.000
y	0.035	8.212	0.000
z	0.000	0.000	6.158

<r²>	157.704
(<r²>)^1/2	12.558

All results from a given calculation for CHOCH2CH2CH3 (Butanal)

using model chemistry: B97D3/6-31+G**

States and conformations

All results from a given calculation for CHOCH₂CH₂CH₃ (Butanal)