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	hartrees
Energy at 0K	-268.194391
Energy at 298.15K	-268.201534
HF Energy	-267.916828
Nuclear repulsion energy	177.597095

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3754	3611	64.50
2	A'	3151	3031	20.13
3	A'	3072	2955	5.94
4	A'	3071	2954	25.14
5	A'	1791	1723	269.05
6	A'	1490	1433	10.56
7	A'	1453	1397	12.88
8	A'	1415	1361	9.44
9	A'	1399	1346	45.63
10	A'	1301	1252	1.06
11	A'	1164	1120	225.22
12	A'	1089	1047	88.14
13	A'	1016	977	1.35
14	A'	819	787	5.71
15	A'	607	583	17.19
16	A'	465	447	20.36
17	A'	250	240	2.79
18	A"	3158	3037	21.12
19	A"	3109	2990	3.05
20	A"	1483	1426	6.69
21	A"	1279	1230	0.05
22	A"	1107	1064	0.23
23	A"	806	775	11.87
24	A"	652	627	88.80
25	A"	524	504	19.39
26	A"	213	205	0.02
27	A"	46	44	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.570	0.000
C2	-0.598	-0.816	0.000
C3	0.453	-1.921	0.000
O4	-0.967	1.531	0.000
O5	1.184	0.842	0.000
H6	-1.259	-0.886	0.876
H7	-1.259	-0.886	-0.876
H8	-0.033	-2.905	0.000
H9	1.097	-1.850	-0.885
H10	1.097	-1.850	0.885
H11	-0.506	2.386	0.000

	C1	C2	C3	O4	O5	H6	H7	H8	H9	H10	H11
C1		1.5099	2.5324	1.3634	1.2146	2.1149	2.1149	3.4752	2.8012	2.8012	1.8843
C2	1.5099		1.5257	2.3761	2.4342	1.0997	1.0997	2.1639	2.1741	2.1741	3.2027
C3	2.5324	1.5257		3.7333	2.8583	2.1845	2.1845	1.0973	1.0965	1.0965	4.4122
O4	1.3634	2.3761	3.7333		2.2587	2.5876	2.5876	4.5333	4.0595	4.0595	0.9707
O5	1.2146	2.4342	2.8583	2.2587		3.1177	3.1177	3.9396	2.8358	2.8358	2.2884
H6	2.1149	1.0997	2.1845	2.5876	3.1177		1.7530	2.5193	3.0955	2.5453	3.4693
H7	2.1149	1.0997	2.1845	2.5876	3.1177	1.7530		2.5193	2.5453	3.0955	3.4693
H8	3.4752	2.1639	1.0973	4.5333	3.9396	2.5193	2.5193		1.7808	1.7808	5.3112
H9	2.8012	2.1741	1.0965	4.0595	2.8358	3.0955	2.5453	1.7808		1.7704	4.6146
H10	2.8012	2.1741	1.0965	4.0595	2.8358	2.5453	3.0955	1.7808	1.7704		4.6146
H11	1.8843	3.2027	4.4122	0.9707	2.2884	3.4693	3.4693	5.3112	4.6146	4.6146

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.075	C1	C2	H6	107.234
C1	C2	H7	107.234	C1	O4	H11	106.448
C2	C1	O4	111.473	C2	C1	O5	126.278
C2	C3	H8	110.101	C2	C3	H9	110.959
C2	C3	H10	110.959	C3	C2	H6	111.594
C3	C2	H7	111.594	O4	C1	O5	122.250
H6	C2	H7	105.697	H8	C3	H9	108.533
H8	C3	H10	108.533	H9	C3	H10	107.668

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

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

using model chemistry: B2PLYP=FULL/aug-cc-pVDZ

States and conformations

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