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	hartrees
Energy at 0K	-268.157996
Energy at 298.15K	-268.165188
HF Energy	-267.895288
Nuclear repulsion energy	177.918931

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3738	3582	58.13
2	A'	3161	3030	19.85
3	A'	3078	2951	9.51
4	A'	3074	2947	22.16
5	A'	1835	1759	241.16
6	A'	1493	1431	13.53
7	A'	1453	1393	12.07
8	A'	1429	1370	33.16
9	A'	1411	1352	25.36
10	A'	1315	1260	0.77
11	A'	1184	1135	236.23
12	A'	1098	1053	51.61
13	A'	1021	978	2.43
14	A'	828	794	9.07
15	A'	614	589	21.30
16	A'	469	449	19.68
17	A'	253	243	2.61
18	A"	3167	3036	19.27
19	A"	3113	2984	4.91
20	A"	1484	1423	6.16
21	A"	1281	1228	0.03
22	A"	1110	1064	0.25
23	A"	815	782	17.14
24	A"	671	644	84.60
25	A"	527	505	21.05
26	A"	220	211	0.00
27	A"	52	50	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.571	0.000
C2	-0.606	-0.813	0.000
C3	0.448	-1.914	0.000
O4	-0.958	1.532	0.000
O5	1.184	0.831	0.000
H6	-1.270	-0.882	0.877
H7	-1.270	-0.882	-0.877
H8	-0.029	-2.905	0.000
H9	1.094	-1.838	-0.886
H10	1.094	-1.838	0.886
H11	-0.476	2.377	0.000

	C1	C2	C3	O4	O5	H6	H7	H8	H9	H10	H11
C1		1.5111	2.5258	1.3571	1.2117	2.1200	2.1200	3.4766	2.7904	2.7904	1.8675
C2	1.5111		1.5241	2.3716	2.4297	1.1024	1.1024	2.1701	2.1735	2.1735	3.1930
C3	2.5258	1.5241		3.7224	2.8422	2.1875	2.1875	1.0995	1.0990	1.0990	4.3900
O4	1.3571	2.3716	3.7224		2.2538	2.5875	2.5875	4.5335	4.0441	4.0441	0.9735
O5	1.2117	2.4297	2.8422	2.2538		3.1181	3.1181	3.9279	2.8134	2.8134	2.2680
H6	2.1200	1.1024	2.1875	2.5875	3.1181		1.7543	2.5301	3.0998	2.5498	3.4676
H7	2.1200	1.1024	2.1875	2.5875	3.1181	1.7543		2.5301	2.5498	3.0998	3.4676
H8	3.4766	2.1701	1.0995	4.5335	3.9279	2.5301	2.5301		1.7846	1.7846	5.3013
H9	2.7904	2.1735	1.0990	4.0441	2.8134	3.0998	2.5498	1.7846		1.7712	4.5844
H10	2.7904	2.1735	1.0990	4.0441	2.8134	2.5498	3.0998	1.7846	1.7712		4.5844
H11	1.8675	3.1930	4.3900	0.9735	2.2680	3.4676	3.4676	5.3013	4.5844	4.5844

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.647	C1	C2	H6	107.391
C1	C2	H7	107.391	C1	O4	H11	105.325
C2	C1	O4	111.443	C2	C1	O5	125.996
C2	C3	H8	110.566	C2	C3	H9	110.866
C2	C3	H10	110.866	C3	C2	H6	111.784
C3	C2	H7	111.784	O4	C1	O5	122.561
H6	C2	H7	105.442	H8	C3	H9	108.530
H8	C3	H10	108.530	H9	C3	H10	107.377

All results from a given calculation for CH₃CH₂COOH (Propanoic Acid)

using model chemistry: B2PLYP=FULL/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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All results from a given calculation for CH3CH2COOH (Propanoic Acid)

using model chemistry: B2PLYP=FULL/cc-pVDZ

States and conformations

All results from a given calculation for CH₃CH₂COOH (Propanoic Acid)