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	hartrees
Energy at 0K	-193.106531
Energy at 298.15K	-193.112855
HF Energy	-193.106531
Nuclear repulsion energy	118.302213

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3151	3017	20.40
2	A'	3067	2936	18.07
3	A'	3037	2908	27.99
4	A'	2911	2787	123.58
5	A'	1838	1760	177.39
6	A'	1473	1410	9.06
7	A'	1435	1374	9.25
8	A'	1408	1347	20.73
9	A'	1399	1340	4.89
10	A'	1364	1305	7.20
11	A'	1119	1071	12.36
12	A'	1008	965	0.95
13	A'	870	833	22.21
14	A'	672	644	6.67
15	A'	258	247	8.94
16	A"	3152	3018	20.90
17	A"	3072	2941	8.77
18	A"	1477	1414	7.87
19	A"	1275	1220	0.25
20	A"	1139	1091	0.57
21	A"	901	863	1.24
22	A"	656	628	3.65
23	A"	233	223	0.42
24	A"	129	123	3.25

Atom	x (Å)	y (Å)	z (Å)
C1	1.456	0.465	0.000
C2	0.000	0.909	0.000
C3	-0.997	-0.220	0.000
O4	-0.711	-1.393	0.000
H5	2.123	1.336	0.000
H6	1.678	-0.144	0.885
H7	1.678	-0.144	-0.885
H8	-0.236	1.538	0.875
H9	-0.236	1.538	-0.875
H10	-2.069	0.095	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5218	2.5466	2.8541	1.0972	1.0970	1.0970	2.1861	2.1861	3.5437
C2	1.5218		1.5059	2.4089	2.1652	2.1697	2.1697	1.1031	1.1031	2.2229
C3	2.5466	1.5059		1.2076	3.4863	2.8189	2.8189	2.1057	2.1057	1.1168
O4	2.8541	2.4089	1.2076		3.9341	2.8373	2.8373	3.0954	3.0954	2.0143
H5	1.0972	2.1652	3.4863	3.9341		1.7810	1.7810	2.5239	2.5239	4.3712
H6	1.0970	2.1697	2.8189	2.8373	1.7810		1.7693	2.5487	3.0969	3.8573
H7	1.0970	2.1697	2.8189	2.8373	1.7810	1.7693		3.0969	2.5487	3.8573
H8	2.1861	1.1031	2.1057	3.0954	2.5239	2.5487	3.0969		1.7490	2.4910
H9	2.1861	1.1031	2.1057	3.0954	2.5239	3.0969	2.5487	1.7490		2.4910
H10	3.5437	2.2229	1.1168	2.0143	4.3712	3.8573	3.8573	2.4910	2.4910

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	114.518	C1	C2	H8	111.794
C1	C2	H9	111.794	C2	C1	H5	110.484
C2	C1	H6	110.854	C2	C1	H7	110.854
C2	C3	O4	124.822	C2	C3	H10	115.097
C3	C2	H8	106.605	C3	C2	H9	106.605
O4	C3	H10	120.081	H5	C1	H6	108.522
H5	C1	H7	108.522	H6	C1	H7	107.506
H8	C2	H9	104.887

All results from a given calculation for CH₃CH₂CHO (Propanal)

using model chemistry: wB97X-D/aug-cc-pVDZ

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	0.573
2	C	0.306
3	C	0.590
4	O	-0.469
5	H	-0.141
6	H	-0.149
7	H	-0.149
8	H	-0.175
9	H	-0.175
10	H	-0.211

	x	y	z	Total
	-0.035	2.839	0.000	2.839
CHELPG
AIM
ESP

	x	y	z
x	6.787	0.048	0.000
y	0.048	6.835	0.000
z	0.000	0.000	5.076

<r²>	85.065
(<r²>)^1/2	9.223

All results from a given calculation for CH3CH2CHO (Propanal)

using model chemistry: wB97X-D/aug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃CH₂CHO (Propanal)