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	hartrees
Energy at 0K	-192.979017
Energy at 298.15K	-192.985210
HF Energy	-192.979017
Nuclear repulsion energy	117.973522

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3062	3025	15.54
2	A'	2988	2952	16.73
3	A'	2941	2905	23.92
4	A'	2772	2739	150.73
5	A'	1751	1729	150.83
6	A'	1448	1431	7.90
7	A'	1392	1375	15.09
8	A'	1369	1353	17.36
9	A'	1357	1341	0.52
10	A'	1310	1294	15.31
11	A'	1081	1068	11.76
12	A'	975	964	0.87
13	A'	836	826	26.30
14	A'	653	646	3.93
15	A'	243	240	8.05
16	A"	3060	3023	16.46
17	A"	2964	2928	6.22
18	A"	1440	1423	8.02
19	A"	1232	1217	0.28
20	A"	1100	1086	0.65
21	A"	869	859	1.81
22	A"	636	629	4.15
23	A"	218	216	0.45
24	A"	124	122	1.47

Atom	x (Å)	y (Å)	z (Å)
C1	1.461	0.462	0.000
C2	0.000	0.908	0.000
C3	-1.006	-0.214	0.000
O4	-0.714	-1.396	0.000
H5	2.138	1.328	0.000
H6	1.690	-0.148	0.883
H7	1.690	-0.148	-0.883
H8	-0.227	1.552	0.870
H9	-0.227	1.552	-0.870
H10	-2.080	0.095	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5272	2.5572	2.8600	1.0994	1.0976	1.0976	2.1898	2.1898	3.5601
C2	1.5272		1.5061	2.4114	2.1785	2.1796	2.1796	1.1064	1.1064	2.2336
C3	2.5572	1.5061		1.2176	3.5010	2.8374	2.8374	2.1165	2.1165	1.1182
O4	2.8600	2.4114	1.2176		3.9434	2.8486	2.8486	3.1115	3.1115	2.0221
H5	1.0994	2.1785	3.5010	3.9434		1.7776	1.7776	2.5300	2.5300	4.3946
H6	1.0976	2.1796	2.8374	2.8486	1.7776		1.7663	2.5625	3.1050	3.8801
H7	1.0976	2.1796	2.8374	2.8486	1.7776	1.7663		3.1050	2.5625	3.8801
H8	2.1898	1.1064	2.1165	3.1115	2.5300	2.5625	3.1050		1.7407	2.5127
H9	2.1898	1.1064	2.1165	3.1115	2.5300	3.1050	2.5625	1.7407		2.5127
H10	3.5601	2.2336	1.1182	2.0221	4.3946	3.8801	3.8801	2.5127	2.5127

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	114.922	C1	C2	H8	111.504
C1	C2	H9	111.504	C2	C1	H5	111.030
C2	C1	H6	111.223	C2	C1	H7	111.223
C2	C3	O4	124.244	C2	C3	H10	115.880
C3	C2	H8	107.223	C3	C2	H9	107.223
O4	C3	H10	119.876	H5	C1	H6	108.025
H5	C1	H7	108.025	H6	C1	H7	107.148
H8	C2	H9	103.747

All results from a given calculation for CH₃CH₂CHO (Propanal)

using model chemistry: PBEPBE/Def2TZVPP

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	-0.246
2	C	-0.039
3	C	0.068
4	O	-0.237
5	H	0.084
6	H	0.090
7	H	0.090
8	H	0.072
9	H	0.072
10	H	0.046

	x	y	z
x	6.905	0.056	0.000
y	0.056	6.834	0.000
z	0.000	0.000	4.952

<r²>	85.615
(<r²>)^1/2	9.253

All results from a given calculation for CH3CH2CHO (Propanal)

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

All results from a given calculation for CH₃CH₂CHO (Propanal)