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	hartrees
Energy at 0K	-42.297581
Energy at 298.15K	-42.306345
Nuclear repulsion energy	96.575950

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3280	2945	87.49
2	A'	3249	2918	18.95
3	A'	3214	2887	72.48
4	A'	3208	2881	54.61
5	A'	3162	2839	125.94
6	A'	1998	1794	247.57
7	A'	1634	1468	4.71
8	A'	1617	1452	1.24
9	A'	1593	1431	9.20
10	A'	1563	1404	7.90
11	A'	1538	1382	1.43
12	A'	1522	1367	22.34
13	A'	1427	1282	0.60
14	A'	1219	1095	9.91
15	A'	1116	1003	1.04
16	A'	1027	922	4.79
17	A'	918	824	2.21
18	A'	729	655	24.02
19	A'	363	326	1.50
20	A'	204	183	10.28
21	A"	3301	2964	124.45
22	A"	3265	2932	21.76
23	A"	3240	2910	26.05
24	A"	1626	1460	5.88
25	A"	1434	1288	0.41
26	A"	1362	1223	0.13
27	A"	1251	1124	0.01
28	A"	1022	918	0.16
29	A"	836	751	0.51
30	A"	712	639	2.04
31	A"	259	233	0.01
32	A"	169	152	4.49
33	A"	89	80	3.91

Atom	x (Å)	y (Å)	z (Å)
C1	2.242	-0.461	0.000
H2	2.729	-1.437	0.000
H3	2.586	0.085	0.883
H4	2.586	0.085	-0.883
C5	0.709	-0.613	0.000
H6	0.391	-1.182	-0.873
H7	0.391	-1.182	0.873
C8	0.000	0.751	0.000
H9	0.287	1.347	0.872
H10	0.287	1.347	-0.872
C11	-1.520	0.669	0.000
H12	-2.039	1.642	0.000
O13	-2.157	-0.349	0.000

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	C11	H12	O13
C1		1.0913	1.0931	1.0931	1.5403	2.1703	2.1703	2.5485	2.8016	2.8016	3.9277	4.7692	4.4008
H2	1.0913		1.7650	1.7650	2.1819	2.5093	2.5093	3.4981	3.8046	3.8046	4.7424	5.6758	5.0065
H3	1.0931	1.7650		1.7661	2.1877	3.0831	2.5340	2.8123	2.6222	3.1555	4.2396	4.9587	4.8438
H4	1.0931	1.7650	1.7661		2.1877	2.5340	3.0831	2.8123	3.1555	2.6222	4.2396	4.9587	4.8438
C5	1.5403	2.1819	2.1877	2.1877		1.0901	1.0901	1.5370	2.1858	2.1858	2.5712	3.5545	2.8787
H6	2.1703	2.5093	3.0831	2.5340	1.0901		1.7464	2.1570	3.0746	2.5310	2.8000	3.8264	2.8197
H7	2.1703	2.5093	2.5340	3.0831	1.0901	1.7464		2.1570	2.5310	3.0746	2.8000	3.8264	2.8197
C8	2.5485	3.4981	2.8123	2.8123	1.5370	2.1570	2.1570		1.0946	1.0946	1.5219	2.2249	2.4214
H9	2.8016	3.8046	2.6222	3.1555	2.1858	3.0746	2.5310	1.0946		1.7447	2.1177	2.5014	3.1000
H10	2.8016	3.8046	3.1555	2.6222	2.1858	2.5310	3.0746	1.0946	1.7447		2.1177	2.5014	3.1000
C11	3.9277	4.7424	4.2396	4.2396	2.5712	2.8000	2.8000	1.5219	2.1177	2.1177		1.1028	1.2009
H12	4.7692	5.6758	4.9587	4.9587	3.5545	3.8264	3.8264	2.2249	2.5014	2.5014	1.1028		1.9943
O13	4.4008	5.0065	4.8438	4.8438	2.8787	2.8197	2.8197	2.4214	3.1000	3.1000	1.2009	1.9943

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.014	C1	C5	H7	110.014
C1	C5	C8	111.818	H2	C1	H3	107.809
H2	C1	H4	107.809	H2	C1	C5	110.862
H3	C1	H4	107.771	H3	C1	C5	111.216
H4	C1	C5	111.216	C5	C8	H9	111.208
C5	C8	H10	111.208	C5	C8	C11	114.394
H6	C5	H7	106.458	H6	C5	C8	109.193
H7	C5	C8	109.193	C8	C11	H12	114.984
C8	C11	O13	125.155	H9	C8	H10	105.677
H9	C8	C11	106.927	H10	C8	C11	106.927
H12	C11	O13	119.861

All results from a given calculation for CHOCH₂CH₂CH₃ (Butanal)

using model chemistry: HF/CEP-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	-0.321
2	H	0.146
3	H	0.089
4	H	0.089
5	C	-0.130
6	H	0.099
7	H	0.099
8	C	-0.095
9	H	0.100
10	H	0.100
11	C	-0.124
12	H	0.150
13	O	-0.201

	x	y	z	Total
	2.050	2.258	0.000	3.050
CHELPG
AIM
ESP

	x	y	z
x	7.206	0.017	0.000
y	0.017	6.393	0.000
z	0.000	0.000	5.044

<r²>	128.291
(<r²>)^1/2	11.327

All results from a given calculation for CHOCH2CH2CH3 (Butanal)

using model chemistry: HF/CEP-31G*

States and conformations

All results from a given calculation for CHOCH₂CH₂CH₃ (Butanal)