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	hartrees
Energy at 0K	-192.974658
Energy at 298.15K	-192.980989
HF Energy	-192.765098
Nuclear repulsion energy	117.977351

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	?_a	666	666	6.11
2	?_a	664	664	2.96
3	A'	3146	3146	20.53
4	A'	3066	3066	18.53
5	A'	3033	3033	27.54
6	A'	2918	2918	126.97
7	A'	1766	1766	148.12
8	A'	1487	1487	7.46
9	A'	1440	1440	11.90
10	A'	1411	1411	16.65
11	A'	1396	1396	1.56
12	A'	1360	1360	7.56
13	A'	1115	1115	11.78
14	A'	1001	1001	1.04
15	A'	865	865	20.81
16	A'	253	253	8.44
17	A"	3148	3148	21.08
18	A"	3065	3065	9.24
19	A"	1481	1481	6.80
20	A"	1273	1273	0.39
21	A"	1140	1140	0.66
22	A"	896	896	1.13
23	A"	230	230	0.64
24	A"	139	139	2.78

Atom	x (Å)	y (Å)	z (Å)
C1	1.457	0.463	0.000
C2	0.000	0.914	0.000
C3	-1.000	-0.216	0.000
O4	-0.711	-1.398	0.000
H5	2.129	1.330	0.000
H6	1.676	-0.148	0.884
H7	1.676	-0.148	-0.884
H8	-0.234	1.544	0.875
H9	-0.234	1.544	-0.875
H10	-2.070	0.098	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5258	2.5497	2.8569	1.0968	1.0965	1.0965	2.1899	2.1899	3.5466
C2	1.5258		1.5095	2.4192	2.1692	2.1723	2.1723	1.1033	1.1033	2.2256
C3	2.5497	1.5095		1.2171	3.4904	2.8192	2.8192	2.1100	2.1100	1.1151
O4	2.8569	2.4192	1.2171		3.9375	2.8352	2.8352	3.1066	3.1066	2.0217
H5	1.0968	2.1692	3.4904	3.9375		1.7808	1.7808	2.5288	2.5288	4.3764
H6	1.0965	2.1723	2.8192	2.8352	1.7808		1.7680	2.5517	3.0993	3.8570
H7	1.0965	2.1723	2.8192	2.8352	1.7808	1.7680		3.0993	2.5517	3.8570
H8	2.1899	1.1033	2.1100	3.1066	2.5288	2.5517	3.0993		1.7502	2.4962
H9	2.1899	1.1033	2.1100	3.1066	2.5288	3.0993	2.5517	1.7502		2.4962
H10	3.5466	2.2256	1.1151	2.0217	4.3764	3.8570	3.8570	2.4962	2.4962

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	114.286	C1	C2	H8	111.803
C1	C2	H9	111.803	C2	C1	H5	110.541
C2	C1	H6	110.808	C2	C1	H7	110.808
C2	C3	O4	124.714	C2	C3	H10	115.156
C3	C2	H8	106.686	C3	C2	H9	106.686
O4	C3	H10	120.130	H5	C1	H6	108.567
H5	C1	H7	108.567	H6	C1	H7	107.452
H8	C2	H9	104.969

All results from a given calculation for CH₃CH₂CHO (Propanal)

using model chemistry: B2PLYP/daug-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	0.917
2	C	1.171
3	C	0.973
4	O	-0.637
5	H	-0.335
6	H	-0.244
7	H	-0.244
8	H	-0.561
9	H	-0.561
10	H	-0.478

	x	y	z	Total
	-0.033	2.758	0.000	2.759
CHELPG
AIM
ESP

	x	y	z
x	6.911	0.040	0.000
y	0.040	6.947	0.000
z	0.000	0.000	5.140

<r²>	85.622
(<r²>)^1/2	9.253

All results from a given calculation for CH3CH2CHO (Propanal)

using model chemistry: B2PLYP/daug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃CH₂CHO (Propanal)