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	hartrees
Energy at 0K	-193.074933
Energy at 298.15K	-193.081199
HF Energy	-193.074933
Nuclear repulsion energy	118.735353

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3166	3033	17.25
2	A'	3081	2951	16.99
3	A'	3049	2921	26.66
4	A'	2918	2795	127.08
5	A'	1834	1757	173.51
6	A'	1472	1410	8.52
7	A'	1430	1370	10.61
8	A'	1405	1346	17.34
9	A'	1389	1330	7.30
10	A'	1357	1300	8.05
11	A'	1117	1070	10.88
12	A'	1000	958	0.97
13	A'	878	841	22.45
14	A'	669	641	6.27
15	A'	237	227	9.07
16	A"	3166	3033	18.58
17	A"	3082	2952	7.43
18	A"	1461	1400	7.69
19	A"	1265	1212	0.28
20	A"	1135	1087	0.52
21	A"	893	855	1.33
22	A"	657	629	3.63
23	A"	223	213	1.11
24	A"	123	118	2.12

Atom	x (Å)	y (Å)	z (Å)
C1	1.447	0.458	0.000
C2	0.000	0.908	0.000
C3	-0.994	-0.215	0.000
O4	-0.704	-1.386	0.000
H5	2.120	1.321	0.000
H6	1.664	-0.153	0.881
H7	1.664	-0.153	-0.881
H8	-0.236	1.538	0.871
H9	-0.236	1.538	-0.871
H10	-2.064	0.096	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5147	2.5313	2.8332	1.0944	1.0943	1.0943	2.1804	2.1804	3.5292
C2	1.5147		1.4992	2.3995	2.1600	2.1608	2.1608	1.1009	1.1009	2.2177
C3	2.5313	1.4992		1.2065	3.4719	2.8001	2.8001	2.0994	2.0994	1.1149
O4	2.8332	2.3995	1.2065		3.9120	2.8112	2.8112	3.0872	3.0872	2.0122
H5	1.0944	2.1600	3.4719	3.9120		1.7768	1.7768	2.5209	2.5209	4.3596
H6	1.0943	2.1608	2.8001	2.8112	1.7768		1.7625	2.5429	3.0882	3.8385
H7	1.0943	2.1608	2.8001	2.8112	1.7768	1.7625		3.0882	2.5429	3.8385
H8	2.1804	1.1009	2.0994	3.0872	2.5209	2.5429	3.0882		1.7422	2.4862
H9	2.1804	1.1009	2.0994	3.0872	2.5209	3.0882	2.5429	1.7422		2.4862
H10	3.5292	2.2177	1.1149	2.0122	4.3596	3.8385	3.8385	2.4862	2.4862

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	114.252	C1	C2	H8	111.974
C1	C2	H9	111.974	C2	C1	H5	110.733
C2	C1	H6	110.801	C2	C1	H7	110.801
C2	C3	O4	124.602	C2	C3	H10	115.276
C3	C2	H8	106.690	C3	C2	H9	106.690
O4	C3	H10	120.122	H5	C1	H6	108.554
H5	C1	H7	108.554	H6	C1	H7	107.290
H8	C2	H9	104.614

All results from a given calculation for CH₃CH₂CHO (Propanal)

using model chemistry: B1B95/aug-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	0.695
2	C	0.332
3	C	0.639
4	O	-0.483
5	H	-0.175
6	H	-0.178
7	H	-0.178
8	H	-0.199
9	H	-0.199
10	H	-0.255

	x	y	z	Total
	-0.016	2.783	0.000	2.783
CHELPG
AIM
ESP

	x	y	z
x	6.813	0.045	0.000
y	0.045	6.829	0.000
z	0.000	0.000	5.032

<r²>	84.389
(<r²>)^1/2	9.186

All results from a given calculation for CH3CH2CHO (Propanal)

using model chemistry: B1B95/aug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃CH₂CHO (Propanal)