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	hartrees
Energy at 0K	-193.060956
Energy at 298.15K	-193.067154
HF Energy	-193.060956
Nuclear repulsion energy	118.860675

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3172	3049	15.29
2	A'	3082	2963	16.11
3	A'	3049	2931	24.87
4	A'	2902	2790	143.47
5	A'	1863	1791	158.22
6	A'	1471	1414	8.81
7	A'	1430	1375	10.36
8	A'	1405	1350	13.19
9	A'	1388	1334	7.78
10	A'	1360	1307	7.74
11	A'	1115	1072	12.24
12	A'	1002	963	1.10
13	A'	883	848	22.70
14	A'	671	645	6.10
15	A'	234	225	8.99
16	A"	3170	3047	15.46
17	A"	3082	2962	8.32
18	A"	1456	1399	7.43
19	A"	1268	1218	0.15
20	A"	1137	1093	0.18
21	A"	898	863	2.85
22	A"	665	640	3.83
23	A"	228	219	0.76
24	A"	83	80	1.12

Atom	x (Å)	y (Å)	z (Å)
C1	1.440	0.446	0.000
C2	0.000	0.912	0.000
C3	-0.994	-0.212	0.000
O4	-0.697	-1.379	0.000
H5	2.133	1.296	0.000
H6	1.649	-0.173	0.882
H7	1.649	-0.173	-0.882
H8	-0.232	1.548	0.872
H9	-0.232	1.548	-0.872
H10	-2.067	0.105	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5137	2.5215	2.8102	1.0967	1.0970	1.0970	2.1838	2.1838	3.5240
C2	1.5137		1.5007	2.3949	2.1669	2.1615	2.1615	1.1036	1.1036	2.2194
C3	2.5215	1.5007		1.2042	3.4715	2.7861	2.7861	2.1068	2.1068	1.1192
O4	2.8102	2.3949	1.2042		3.8941	2.7810	2.7810	3.0892	3.0892	2.0199
H5	1.0967	2.1669	3.4715	3.8941		1.7803	1.7803	2.5325	2.5325	4.3657
H6	1.0970	2.1615	2.7861	2.7810	1.7803		1.7633	2.5486	3.0936	3.8292
H7	1.0970	2.1615	2.7861	2.7810	1.7803	1.7633		3.0936	2.5486	3.8292
H8	2.1838	1.1036	2.1068	3.0892	2.5325	2.5486	3.0936		1.7441	2.4925
H9	2.1838	1.1036	2.1068	3.0892	2.5325	3.0936	2.5486	1.7441		2.4925
H10	3.5240	2.2194	1.1192	2.0199	4.3657	3.8292	3.8292	2.4925	2.4925

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.541	C1	C2	H8	112.150
C1	C2	H9	112.150	C2	C1	H5	111.219
C2	C1	H6	110.764	C2	C1	H7	110.764
C2	C3	O4	124.235	C2	C3	H10	115.034
C3	C2	H8	107.002	C3	C2	H9	107.002
O4	C3	H10	120.731	H5	C1	H6	108.495
H5	C1	H7	108.495	H6	C1	H7	106.965
H8	C2	H9	104.401

All results from a given calculation for CH₃CH₂CHO (Propanal)

using model chemistry: B1B95/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	-0.045
2	C	-0.130
3	C	0.151
4	O	-0.202
5	H	0.031
6	H	0.048
7	H	0.048
8	H	0.053
9	H	0.053
10	H	-0.006

	x	y	z	Total
	-0.044	2.464	0.000	2.464
CHELPG
AIM
ESP

	x	y	z
x	5.832	-0.032	0.000
y	-0.032	5.786	0.000
z	0.000	0.000	4.138

<r²>	83.680
(<r²>)^1/2	9.148

All results from a given calculation for CH3CH2CHO (Propanal)

using model chemistry: B1B95/cc-pVDZ

States and conformations

All results from a given calculation for CH₃CH₂CHO (Propanal)