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	hartrees
Energy at 0K	-193.083673
Energy at 298.15K	-193.089992
HF Energy	-193.083673
Nuclear repulsion energy	118.289917

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3147	3037	15.80
2	A'	3061	2954	16.63
3	A'	3023	2917	25.40
4	A'	2871	2771	149.37
5	A'	1840	1776	156.32
6	A'	1471	1419	8.64
7	A'	1426	1376	9.45
8	A'	1400	1351	14.61
9	A'	1389	1341	6.06
10	A'	1355	1308	9.33
11	A'	1114	1075	13.12
12	A'	1004	969	0.97
13	A'	870	840	23.14
14	A'	672	649	5.78
15	A'	253	244	8.57
16	A"	3148	3038	15.44
17	A"	3055	2948	8.68
18	A"	1461	1410	7.33
19	A"	1266	1221	0.14
20	A"	1133	1093	0.23
21	A"	900	868	3.00
22	A"	664	641	4.13
23	A"	237	229	0.39
24	A"	132	127	1.36

Atom	x (Å)	y (Å)	z (Å)
C1	1.451	0.460	0.000
C2	0.000	0.910	0.000
C3	-0.997	-0.218	0.000
O4	-0.707	-1.391	0.000
H5	2.132	1.324	0.000
H6	1.672	-0.155	0.885
H7	1.672	-0.155	-0.885
H8	-0.237	1.547	0.874
H9	-0.237	1.547	-0.874
H10	-2.072	0.107	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5194	2.5406	2.8438	1.1000	1.1001	1.1001	2.1897	2.1897	3.5407
C2	1.5194		1.5059	2.4075	2.1721	2.1712	2.1712	1.1072	1.1072	2.2219
C3	2.5406	1.5059		1.2079	3.4888	2.8127	2.8127	2.1118	2.1118	1.1230
O4	2.8438	2.4075	1.2079		3.9288	2.8237	2.8237	3.1015	3.1015	2.0264
H5	1.1000	2.1721	3.4888	3.9288		1.7839	1.7839	2.5348	2.5348	4.3766
H6	1.1001	2.1712	2.8127	2.8237	1.7839		1.7695	2.5577	3.1040	3.8560
H7	1.1001	2.1712	2.8127	2.8237	1.7839	1.7695		3.1040	2.5577	3.8560
H8	2.1897	1.1072	2.1118	3.1015	2.5348	2.5577	3.1040		1.7481	2.4911
H9	2.1897	1.1072	2.1118	3.1015	2.5348	3.1040	2.5577	1.7481		2.4911
H10	3.5407	2.2219	1.1230	2.0264	4.3766	3.8560	3.8560	2.4911	2.4911

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	114.231	C1	C2	H8	111.994
C1	C2	H9	111.994	C2	C1	H5	111.023
C2	C1	H6	110.945	C2	C1	H7	110.945
C2	C3	O4	124.672	C2	C3	H10	114.601
C3	C2	H8	106.846	C3	C2	H9	106.846
O4	C3	H10	120.727	H5	C1	H6	108.355
H5	C1	H7	108.355	H6	C1	H7	107.077
H8	C2	H9	104.263

All results from a given calculation for CH₃CH₂CHO (Propanal)

using model chemistry: B3PW91/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	-0.077
2	C	-0.150
3	C	0.142
4	O	-0.203
5	H	0.041
6	H	0.058
7	H	0.058
8	H	0.063
9	H	0.063
10	H	0.004

	x	y	z	Total
	-0.013	2.484	0.000	2.484
CHELPG
AIM
ESP

	x	y	z
x	5.883	-0.019	0.000
y	-0.019	5.842	0.000
z	0.000	0.000	4.158

<r²>	84.632
(<r²>)^1/2	9.200

All results from a given calculation for CH3CH2CHO (Propanal)

using model chemistry: B3PW91/cc-pVDZ

States and conformations

All results from a given calculation for CH₃CH₂CHO (Propanal)