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	hartrees
Energy at 0K	-36.468616
Energy at 298.15K	-36.474925
Nuclear repulsion energy	66.213392

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3172	3036	30.45
2	A'	3089	2957	19.73
3	A'	3065	2934	30.92
4	A'	2930	2804	152.11
5	A'	1840	1761	175.10
6	A'	1494	1430	11.30
7	A'	1450	1388	13.48
8	A'	1415	1354	17.30
9	A'	1398	1338	7.39
10	A'	1358	1300	7.82
11	A'	1114	1066	11.51
12	A'	995	952	1.29
13	A'	868	831	20.28
14	A'	662	634	5.04
15	A'	250	239	8.45
16	A"	3178	3042	33.78
17	A"	3105	2972	14.89
18	A"	1491	1428	8.33
19	A"	1261	1207	0.37
20	A"	1118	1070	1.10
21	A"	885	848	2.01
22	A"	646	618	8.01
23	A"	246	236	0.20
24	A"	152	145	3.33

Atom	x (Å)	y (Å)	z (Å)
C1	1.460	0.458	0.000
C2	0.000	0.929	0.000
C3	-1.004	-0.217	0.000
O4	-0.711	-1.403	0.000
H5	2.150	1.317	0.000
H6	1.670	-0.160	0.886
H7	1.670	-0.160	-0.886
H8	-0.231	1.559	0.878
H9	-0.231	1.559	-0.878
H10	-2.081	0.095	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5344	2.5553	2.8592	1.1013	1.1005	1.1005	2.2013	2.2013	3.5596
C2	1.5344		1.5237	2.4374	2.1844	2.1819	2.1819	1.1057	1.1057	2.2415
C3	2.5553	1.5237		1.2213	3.5071	2.8178	2.8178	2.1271	2.1271	1.1211
O4	2.8592	2.4374	1.2213		3.9467	2.8278	2.8278	3.1263	3.1263	2.0301
H5	1.1013	2.1844	3.5071	3.9467		1.7879	1.7879	2.5493	2.5493	4.4032
H6	1.1005	2.1819	2.8178	2.8278	1.7879		1.7718	2.5635	3.1120	3.8626
H7	1.1005	2.1819	2.8178	2.8278	1.7879	1.7718		3.1120	2.5635	3.8626
H8	2.2013	1.1057	2.1271	3.1263	2.5493	2.5635	3.1120		1.7570	2.5170
H9	2.2013	1.1057	2.1271	3.1263	2.5493	3.1120	2.5635	1.7570		2.5170
H10	3.5596	2.2415	1.1211	2.0301	4.4032	3.8626	3.8626	2.5170	2.5170

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.355	C1	C2	H8	111.961
C1	C2	H9	111.961	C2	C1	H5	110.880
C2	C1	H6	110.724	C2	C1	H7	110.724
C2	C3	O4	124.866	C2	C3	H10	115.037
C3	C2	H8	106.915	C3	C2	H9	106.915
O4	C3	H10	120.096	H5	C1	H6	108.590
H5	C1	H7	108.590	H6	C1	H7	107.219
H8	C2	H9	105.222

All results from a given calculation for CH₃CH₂CHO (Propanal)

using model chemistry: B1B95/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	-0.494
2	C	-0.035
3	C	-0.301
4	O	-0.080
5	H	0.165
6	H	0.156
7	H	0.156
8	H	0.135
9	H	0.135
10	H	0.163

	x	y	z	Total
	-0.145	2.848	0.000	2.852
CHELPG
AIM
ESP

	x	y	z
x	5.434	0.096	0.000
y	0.096	5.612	0.000
z	0.000	0.000	3.873

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for CH3CH2CHO (Propanal)

using model chemistry: B1B95/CEP-31G*

States and conformations

All results from a given calculation for CH₃CH₂CHO (Propanal)