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	hartrees
Energy at 0K	-192.027371
Energy at 298.15K	-192.033896
HF Energy	-192.027371
Nuclear repulsion energy	119.337063

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'	3233	2924	32.52	56.49	0.75	0.86
2	A'	3174	2871	20.22	196.03	0.01	0.01
3	A'	3147	2847	48.12	127.20	0.05	0.10
4	A'	3071	2778	103.39	122.03	0.38	0.55
5	A'	1990	1800	228.07	12.11	0.43	0.60
6	A'	1616	1462	7.10	2.52	0.74	0.85
7	A'	1577	1426	8.90	4.78	0.75	0.86
8	A'	1547	1400	14.03	4.12	0.57	0.72
9	A'	1529	1383	8.93	4.07	0.29	0.45
10	A'	1498	1355	4.16	0.65	0.09	0.17
11	A'	1197	1083	16.97	2.69	0.26	0.41
12	A'	1070	968	1.77	3.28	0.67	0.80
13	A'	902	816	16.69	13.62	0.13	0.23
14	A'	718	649	13.07	1.00	0.73	0.85
15	A'	272	246	10.02	0.63	0.28	0.44
16	A"	3243	2934	35.32	31.77	0.75	0.86
17	A"	3166	2864	15.75	79.81	0.75	0.86
18	A"	1609	1455	6.09	4.86	0.75	0.86
19	A"	1395	1262	0.22	1.75	0.75	0.86
20	A"	1264	1143	0.08	0.52	0.75	0.86
21	A"	984	890	1.55	2.40	0.75	0.86
22	A"	730	661	1.86	1.02	0.75	0.86
23	A"	251	227	0.73	0.34	0.75	0.86
24	A"	146	132	5.35	0.72	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.456	0.463	0.000
C2	0.000	0.902	0.000
C3	-0.994	-0.227	0.000
O4	-0.717	-1.377	0.000
H5	2.109	1.326	0.000
H6	1.679	-0.136	0.873
H7	1.679	-0.136	-0.873
H8	-0.228	1.522	0.865
H9	-0.228	1.522	-0.865
H10	-2.045	0.086	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5205	2.5445	2.8470	1.0831	1.0819	1.0819	2.1684	2.1684	3.5208
C2	1.5205		1.5043	2.3894	2.1515	2.1586	2.1586	1.0879	1.0879	2.2019
C3	2.5445	1.5043		1.1824	3.4700	2.8131	2.8131	2.0960	2.0960	1.0972
O4	2.8470	2.3894	1.1824		3.9111	2.8364	2.8364	3.0641	3.0641	1.9757
H5	1.0831	2.1515	3.4700	3.9111		1.7564	1.7564	2.4995	2.4995	4.3355
H6	1.0819	2.1586	2.8131	2.8364	1.7564		1.7462	2.5263	3.0664	3.8315
H7	1.0819	2.1586	2.8131	2.8364	1.7564	1.7462		3.0664	2.5263	3.8315
H8	2.1684	1.0879	2.0960	3.0641	2.4995	2.5263	3.0664		1.7299	2.4723
H9	2.1684	1.0879	2.0960	3.0641	2.4995	3.0664	2.5263	1.7299		2.4723
H10	3.5208	2.2019	1.0972	1.9757	4.3355	3.8315	3.8315	2.4723	2.4723

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	114.533	C1	C2	H8	111.395
C1	C2	H9	111.395	C2	C1	H5	110.325
C2	C1	H6	110.959	C2	C1	H7	110.959
C2	C3	O4	125.149	C2	C3	H10	114.747
C3	C2	H8	106.814	C3	C2	H9	106.814
O4	C3	H10	120.104	H5	C1	H6	108.444
H5	C1	H7	108.444	H6	C1	H7	107.609
H8	C2	H9	105.332

All results from a given calculation for CH₃CH₂CHO (Propanal)

using model chemistry: HF/daug-cc-pVTZ

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	-0.946
2	C	-0.150
3	C	-0.335
4	O	-1.263
5	H	0.428
6	H	0.379
7	H	0.379
8	H	0.353
9	H	0.353
10	H	0.802

	x	y	z	Total
	-0.130	2.987	0.000	2.990
CHELPG
AIM
ESP

	x	y	z
x	6.170	0.011	0.000
y	0.011	6.220	0.000
z	0.000	0.000	4.764

<r²>	84.359
(<r²>)^1/2	9.185

All results from a given calculation for CH3CH2CHO (Propanal)

using model chemistry: HF/daug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃CH₂CHO (Propanal)