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	hartrees
Energy at 0K	-192.022738
Energy at 298.15K	-192.029075
HF Energy	-192.022738
Nuclear repulsion energy	118.219094

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3182	3016	14.04
2	A'	3106	2944	11.91
3	A'	3076	2915	15.57
4	A'	2951	2797	127.05
5	A'	1783	1690	79.95
6	A'	1565	1483	10.52
7	A'	1510	1432	24.21
8	A'	1481	1404	18.26
9	A'	1450	1374	4.36
10	A'	1382	1310	14.97
11	A'	1134	1075	22.28
12	A'	1037	983	0.89
13	A'	863	818	21.28
14	A'	695	658	3.13
15	A'	269	255	10.82
16	A"	3183	3017	14.32
17	A"	3109	2947	4.22
18	A"	1570	1488	11.07
19	A"	1328	1259	0.16
20	A"	1180	1119	1.08
21	A"	947	898	2.53
22	A"	706	669	9.42
23	A"	229	217	0.50
24	A"	104	99	1.45

Atom	x (Å)	y (Å)	z (Å)
C1	1.446	0.426	0.000
C2	0.000	0.928	0.000
C3	-1.003	-0.196	0.000
O4	-0.704	-1.387	0.000
H5	2.154	1.260	0.000
H6	1.643	-0.190	0.880
H7	1.643	-0.190	-0.880
H8	-0.203	1.565	0.874
H9	-0.203	1.565	-0.874
H10	-2.059	0.129	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5306	2.5271	2.8122	1.0935	1.0922	1.0922	2.1859	2.1859	3.5180
C2	1.5306		1.5066	2.4195	2.1791	2.1737	2.1737	1.0998	1.0998	2.2092
C3	2.5271	1.5066		1.2280	3.4765	2.7890	2.7890	2.1220	2.1220	1.1047
O4	2.8122	2.4195	1.2280		3.8949	2.7775	2.7775	3.1184	3.1184	2.0329
H5	1.0935	2.1791	3.4765	3.8949		1.7711	1.7711	2.5319	2.5319	4.3624
H6	1.0922	2.1737	2.7890	2.7775	1.7711		1.7595	2.5472	3.0923	3.8190
H7	1.0922	2.1737	2.7890	2.7775	1.7711	1.7595		3.0923	2.5472	3.8190
H8	2.1859	1.0998	2.1220	3.1184	2.5319	2.5472	3.0923		1.7471	2.5044
H9	2.1859	1.0998	2.1220	3.1184	2.5319	3.0923	2.5472	1.7471		2.5044
H10	3.5180	2.2092	1.1047	2.0329	4.3624	3.8190	3.8190	2.5044	2.5044

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.615	C1	C2	H8	111.358
C1	C2	H9	111.358	C2	C1	H5	111.193
C2	C1	H6	110.836	C2	C1	H7	110.836
C2	C3	O4	124.128	C2	C3	H10	114.692
C3	C2	H8	107.988	C3	C2	H9	107.988
O4	C3	H10	121.180	H5	C1	H6	108.257
H5	C1	H7	108.257	H6	C1	H7	107.323
H8	C2	H9	105.181

All results from a given calculation for CH₃CH₂CHO (Propanal)

using model chemistry: wB97X-D/3-21G*

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	-0.602
2	C	-0.562
3	C	0.262
4	O	-0.426
5	H	0.209
6	H	0.227
7	H	0.227
8	H	0.241
9	H	0.241
10	H	0.180

	x	y	z	Total
	-0.152	2.530	0.000	2.535
CHELPG
AIM
ESP

	x	y	z
x	4.937	-0.049	0.000
y	-0.049	5.202	0.000
z	0.000	0.000	3.590

<r²>	83.955
(<r²>)^1/2	9.163

All results from a given calculation for CH3CH2CHO (Propanal)

using model chemistry: wB97X-D/3-21G*

States and conformations

All results from a given calculation for CH₃CH₂CHO (Propanal)