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	hartrees
Energy at 0K	-191.979966
Energy at 298.15K	-191.986508
HF Energy	-191.979966
Nuclear repulsion energy	118.921483

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3248	2962	34.50	58.47	0.75	0.86
2	A'	3180	2900	19.46	207.13	0.01	0.01
3	A'	3158	2880	53.55	120.49	0.05	0.10
4	A'	3089	2817	100.30	122.30	0.39	0.57
5	A'	1982	1807	227.06	11.89	0.43	0.61
6	A'	1595	1455	7.56	2.60	0.73	0.85
7	A'	1559	1422	7.66	4.36	0.74	0.85
8	A'	1530	1395	15.53	5.37	0.59	0.74
9	A'	1513	1380	9.28	3.84	0.23	0.38
10	A'	1484	1354	2.60	0.52	0.27	0.42
11	A'	1192	1087	16.03	3.17	0.27	0.42
12	A'	1068	974	1.37	3.14	0.69	0.82
13	A'	910	830	15.82	14.12	0.13	0.23
14	A'	714	651	13.33	0.96	0.74	0.85
15	A'	270	247	10.28	0.64	0.28	0.44
16	A"	3259	2972	36.92	33.00	0.75	0.86
17	A"	3184	2904	16.99	81.25	0.75	0.86
18	A"	1588	1448	6.14	5.11	0.75	0.86
19	A"	1382	1260	0.25	1.80	0.75	0.86
20	A"	1252	1142	0.11	0.55	0.75	0.86
21	A"	977	891	1.44	2.49	0.75	0.86
22	A"	722	659	1.89	1.03	0.75	0.86
23	A"	254	232	0.83	0.38	0.75	0.86
24	A"	149	136	5.24	0.72	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.459	0.464	0.000
C2	0.000	0.904	0.000
C3	-0.996	-0.226	0.000
O4	-0.718	-1.382	0.000
H5	2.114	1.334	0.000
H6	1.683	-0.137	0.879
H7	1.683	-0.137	-0.879
H8	-0.230	1.526	0.871
H9	-0.230	1.526	-0.871
H10	-2.053	0.087	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5234	2.5498	2.8539	1.0896	1.0885	1.0885	2.1760	2.1760	3.5322
C2	1.5234		1.5066	2.3960	2.1577	2.1657	2.1657	1.0942	1.0942	2.2100
C3	2.5498	1.5066		1.1885	3.4799	2.8212	2.8212	2.1013	2.1013	1.1029
O4	2.8539	2.3960	1.1885		3.9242	2.8439	2.8439	3.0743	3.0743	1.9851
H5	1.0896	2.1577	3.4799	3.9242		1.7674	1.7674	2.5077	2.5077	4.3504
H6	1.0885	2.1657	2.8212	2.8439	1.7674		1.7578	2.5349	3.0800	3.8453
H7	1.0885	2.1657	2.8212	2.8439	1.7674	1.7578		3.0800	2.5349	3.8453
H8	2.1760	1.0942	2.1013	3.0743	2.5077	2.5349	3.0800		1.7411	2.4809
H9	2.1760	1.0942	2.1013	3.0743	2.5077	3.0800	2.5349	1.7411		2.4809
H10	3.5322	2.2100	1.1029	1.9851	4.3504	3.8453	3.8453	2.4809	2.4809

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	114.601	C1	C2	H8	111.408
C1	C2	H9	111.408	C2	C1	H5	110.224
C2	C1	H6	110.934	C2	C1	H7	110.934
C2	C3	O4	125.089	C2	C3	H10	114.882
C3	C2	H8	106.719	C3	C2	H9	106.719
O4	C3	H10	120.030	H5	C1	H6	108.480
H5	C1	H7	108.480	H6	C1	H7	107.696
H8	C2	H9	105.423

All results from a given calculation for CH₃CH₂CHO (Propanal)

using model chemistry: HF/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	0.589
2	C	0.540
3	C	1.081
4	O	-0.950
5	H	-0.160
6	H	-0.102
7	H	-0.102
8	H	-0.312
9	H	-0.312
10	H	-0.271

	x	y	z	Total
	-0.134	3.008	0.000	3.011
CHELPG
AIM
ESP

	x	y	z
x	6.231	0.012	0.000
y	0.012	6.292	0.000
z	0.000	0.000	4.818

<r²>	84.831
(<r²>)^1/2	9.210

All results from a given calculation for CH3CH2CHO (Propanal)

using model chemistry: HF/daug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃CH₂CHO (Propanal)