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	hartrees
Energy at 0K	-192.985926
Energy at 298.15K	-192.979911
HF Energy	-191.952268
Nuclear repulsion energy	119.190303

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'	3286	3096	34.24	67.78	0.75	0.86
2	A'	3222	3036	20.95	127.77	0.02	0.03
3	A'	3192	3008	55.79	102.89	0.06	0.12
4	A'	3143	2961	108.07	109.35	0.51	0.67
5	A'	2027	1910	195.82	8.17	0.53	0.69
6	A'	1644	1549	6.81	9.36	0.75	0.86
7	A'	1608	1515	7.17	15.07	0.75	0.86
8	A'	1574	1483	9.08	7.34	0.66	0.80
9	A'	1550	1461	11.16	7.50	0.60	0.75
10	A'	1516	1428	5.28	1.23	0.33	0.50
11	A'	1208	1138	18.55	3.84	0.46	0.63
12	A'	1081	1019	1.91	5.14	0.71	0.83
13	A'	916	863	14.86	12.70	0.20	0.33
14	A'	722	680	13.35	1.74	0.75	0.85
15	A'	279	263	10.72	0.47	0.43	0.60
16	A"	3298	3107	34.24	42.11	0.75	0.86
17	A"	3214	3029	19.17	94.55	0.75	0.86
18	A"	1640	1545	4.61	18.42	0.75	0.86
19	A"	1407	1325	0.29	6.88	0.75	0.86
20	A"	1272	1198	0.05	1.54	0.75	0.86
21	A"	989	932	2.96	4.80	0.75	0.86
22	A"	741	698	1.42	2.92	0.75	0.86
23	A"	253	238	0.64	0.76	0.75	0.86
24	A"	141	133	4.51	1.36	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.441	0.441	0.000
C2	0.000	0.923	0.000
C3	-0.998	-0.204	0.000
O4	-0.698	-1.389	0.000
H5	2.132	1.287	0.000
H6	1.643	-0.172	0.880
H7	1.643	-0.172	-0.880
H8	-0.216	1.554	0.873
H9	-0.216	1.554	-0.873
H10	-2.065	0.103	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5195	2.5232	2.8154	1.0923	1.0915	1.0915	2.1786	2.1786	3.5222
C2	1.5195		1.5048	2.4148	2.1631	2.1614	2.1614	1.0985	1.0985	2.2213
C3	2.5232	1.5048		1.2231	3.4672	2.7839	2.7839	2.1123	2.1123	1.1098
O4	2.8154	2.4148	1.2231		3.8952	2.7811	2.7811	3.1073	3.1073	2.0239
H5	1.0923	2.1631	3.4672	3.8952		1.7731	1.7731	2.5192	2.5192	4.3606
H6	1.0915	2.1614	2.7839	2.7811	1.7731		1.7600	2.5366	3.0832	3.8205
H7	1.0915	2.1614	2.7839	2.7811	1.7731	1.7600		3.0832	2.5366	3.8205
H8	2.1786	1.0985	2.1123	3.1073	2.5192	2.5366	3.0832		1.7453	2.5066
H9	2.1786	1.0985	2.1123	3.1073	2.5192	3.0832	2.5366	1.7453		2.5066
H10	3.5222	2.2213	1.1098	2.0239	4.3606	3.8205	3.8205	2.5066	2.5066

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.770	C1	C2	H8	111.296
C1	C2	H9	111.296	C2	C1	H5	110.492
C2	C1	H6	110.943	C2	C1	H7	110.943
C2	C3	O4	124.776	C2	C3	H10	115.021
C3	C2	H8	107.314	C3	C2	H9	107.314
O4	C3	H10	120.203	H5	C1	H6	108.376
H5	C1	H7	108.376	H6	C1	H7	107.605
H8	C2	H9	105.393

All results from a given calculation for CH₃CH₂CHO (Propanal)

using model chemistry: G3

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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All results from a given calculation for CH3CH2CHO (Propanal)

using model chemistry: G3

States and conformations

All results from a given calculation for CH₃CH₂CHO (Propanal)