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	hartrees
Energy at 0K	-35.644076
Energy at 298.15K	-35.650551
HF Energy	-35.644076
Nuclear repulsion energy	66.636842

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'	3300	2963	57.37	62.87	0.74	0.85
2	A'	3234	2904	19.74	236.49	0.01	0.02
3	A'	3219	2891	93.93	60.69	0.14	0.25
4	A'	3167	2844	122.98	102.82	0.52	0.69
5	A'	2000	1796	243.35	11.01	0.39	0.56
6	A'	1625	1459	7.19	6.69	0.74	0.85
7	A'	1596	1433	6.46	13.29	0.67	0.81
8	A'	1558	1399	5.54	5.86	0.46	0.63
9	A'	1522	1367	17.30	6.62	0.61	0.76
10	A'	1501	1348	0.81	1.50	0.09	0.17
11	A'	1198	1076	15.57	6.52	0.50	0.66
12	A'	1070	961	1.82	5.87	0.71	0.83
13	A'	912	819	12.92	14.32	0.18	0.31
14	A'	707	635	14.09	2.23	0.75	0.86
15	A'	267	240	10.44	0.67	0.54	0.70
16	A"	3315	2977	65.89	34.62	0.75	0.86
17	A"	3251	2919	30.78	92.96	0.75	0.86
18	A"	1620	1455	4.78	15.20	0.75	0.86
19	A"	1392	1250	0.80	10.72	0.75	0.86
20	A"	1250	1123	0.09	1.20	0.75	0.86
21	A"	973	873	1.95	1.69	0.75	0.86
22	A"	720	647	1.86	2.03	0.75	0.86
23	A"	248	223	0.76	0.51	0.75	0.86
24	A"	140	126	6.47	0.80	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.466	0.459	0.000
C2	0.000	0.920	0.000
C3	-1.004	-0.224	0.000
O4	-0.720	-1.391	0.000
H5	2.132	1.323	0.000
H6	1.682	-0.146	0.880
H7	1.682	-0.146	-0.880
H8	-0.223	1.540	0.873
H9	-0.223	1.540	-0.873
H10	-2.062	0.085	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5364	2.5623	2.8631	1.0912	1.0897	1.0897	2.1870	2.1870	3.5479
C2	1.5364		1.5220	2.4201	2.1702	2.1771	2.1771	1.0938	1.0938	2.2252
C3	2.5623	1.5220		1.2007	3.4971	2.8273	2.8273	2.1177	2.1177	1.1027
O4	2.8631	2.4201	1.2007		3.9368	2.8443	2.8443	3.0983	3.0983	1.9949
H5	1.0912	2.1702	3.4971	3.9368		1.7708	1.7708	2.5215	2.5215	4.3739
H6	1.0897	2.1771	2.8273	2.8443	1.7708		1.7600	2.5443	3.0896	3.8532
H7	1.0897	2.1771	2.8273	2.8443	1.7708	1.7600		3.0896	2.5443	3.8532
H8	2.1870	1.0938	2.1177	3.0983	2.5215	2.5443	3.0896		1.7454	2.5028
H9	2.1870	1.0938	2.1177	3.0983	2.5215	3.0896	2.5443	1.7454		2.5028
H10	3.5479	2.2252	1.1027	1.9949	4.3739	3.8532	3.8532	2.5028	2.5028

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.812	C1	C2	H8	111.393
C1	C2	H9	111.393	C2	C1	H5	110.211
C2	C1	H6	110.845	C2	C1	H7	110.845
C2	C3	O4	125.041	C2	C3	H10	115.009
C3	C2	H8	106.967	C3	C2	H9	106.967
O4	C3	H10	119.950	H5	C1	H6	108.572
H5	C1	H7	108.572	H6	C1	H7	107.711
H8	C2	H9	105.855

All results from a given calculation for CH₃CH₂CHO (Propanal)

using model chemistry: HF/CEP-31G*

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	-0.373
2	C	0.002
3	C	-0.142
4	O	-0.197
5	H	0.128
6	H	0.121
7	H	0.121
8	H	0.099
9	H	0.099
10	H	0.143

	x	y	z	Total
	-0.266	3.107	0.000	3.118
CHELPG
AIM
ESP

	x	y	z
x	5.076	-0.023	0.000
y	-0.023	5.333	0.000
z	0.000	0.000	3.797

<r²>	71.940
(<r²>)^1/2	8.482

All results from a given calculation for CH3CH2CHO (Propanal)

using model chemistry: HF/CEP-31G*

States and conformations

All results from a given calculation for CH₃CH₂CHO (Propanal)