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	hartrees
Energy at 0K	-193.140244
Energy at 298.15K	-193.146440
HF Energy	-193.140244
Nuclear repulsion energy	117.472304

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3027	3011	20.23
2	A'	2969	2953	19.23
3	A'	2917	2901	27.43
4	A'	2755	2740	151.95
5	A'	1725	1716	162.83
6	A'	1467	1459	6.68
7	A'	1411	1403	20.00
8	A'	1386	1378	11.20
9	A'	1372	1364	1.68
10	A'	1314	1306	12.02
11	A'	1072	1066	13.59
12	A'	974	968	1.48
13	A'	811	806	25.88
14	A'	650	646	3.99
15	A'	244	243	7.70
16	A"	3030	3013	21.14
17	A"	2931	2915	8.93
18	A"	1460	1452	7.01
19	A"	1243	1236	0.33
20	A"	1107	1101	0.51
21	A"	876	871	1.45
22	A"	647	644	3.08
23	A"	214	213	0.58
24	A"	124	123	1.95

Atom	x (Å)	y (Å)	z (Å)
C1	1.472	0.481	0.000
C2	0.000	0.910	0.000
C3	-1.004	-0.227	0.000
O4	-0.724	-1.410	0.000
H5	2.130	1.358	0.000
H6	1.705	-0.125	0.882
H7	1.705	-0.125	-0.882
H8	-0.242	1.543	0.872
H9	-0.242	1.543	-0.872
H10	-2.074	0.100	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5336	2.5751	2.8985	1.0960	1.0956	1.0956	2.1966	2.1966	3.5671
C2	1.5336		1.5167	2.4307	2.1766	2.1815	2.1815	1.1039	1.1039	2.2270
C3	2.5751	1.5167		1.2156	3.5116	2.8509	2.8509	2.1151	2.1151	1.1197
O4	2.8985	2.4307	1.2156		3.9759	2.8868	2.8868	3.1168	3.1168	2.0258
H5	1.0960	2.1766	3.5116	3.9759		1.7768	1.7768	2.5336	2.5336	4.3886
H6	1.0956	2.1815	2.8509	2.8868	1.7768		1.7648	2.5640	3.1065	3.8881
H7	1.0956	2.1815	2.8509	2.8868	1.7768	1.7648		3.1065	2.5640	3.8881
H8	2.1966	1.1039	2.1151	3.1168	2.5336	2.5640	3.1065		1.7432	2.4902
H9	2.1966	1.1039	2.1151	3.1168	2.5336	3.1065	2.5640	1.7432		2.4902
H10	3.5671	2.2270	1.1197	2.0258	4.3886	3.8881	3.8881	2.4902	2.4902

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	115.174	C1	C2	H8	111.753
C1	C2	H9	111.753	C2	C1	H5	110.633
C2	C1	H6	111.048	C2	C1	H7	111.048
C2	C3	O4	125.290	C2	C3	H10	114.438
C3	C2	H8	106.562	C3	C2	H9	106.562
O4	C3	H10	120.273	H5	C1	H6	108.342
H5	C1	H7	108.342	H6	C1	H7	107.301
H8	C2	H9	104.286

All results from a given calculation for CH₃CH₂CHO (Propanal)

using model chemistry: BLYP/6-311+G(3df,2p)

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	-0.421
2	C	-0.098
3	C	0.165
4	O	-0.545
5	H	0.143
6	H	0.154
7	H	0.154
8	H	0.160
9	H	0.160
10	H	0.128

	x	y	z	Total
	0.071	2.729	0.000	2.730
CHELPG
AIM
ESP

	x	y	z
x	7.177	0.088	0.000
y	0.088	7.194	0.000
z	0.000	0.000	5.157

<r²>	86.766
(<r²>)^1/2	9.315

All results from a given calculation for CH3CH2CHO (Propanal)

using model chemistry: BLYP/6-311+G(3df,2p)

States and conformations

All results from a given calculation for CH₃CH₂CHO (Propanal)