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	hartrees
Energy at 0K	-268.421367
Energy at 298.15K	-268.428330
HF Energy	-268.421367
Nuclear repulsion energy	176.371587

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3584	3575	34.45
2	A'	3037	3029	22.78
3	A'	2978	2970	21.92
4	A'	2965	2957	11.39
5	A'	1733	1729	253.80
6	A'	1471	1467	8.73
7	A'	1428	1424	16.67
8	A'	1390	1386	6.20
9	A'	1350	1347	23.75
10	A'	1262	1259	2.36
11	A'	1105	1102	152.53
12	A'	1031	1028	168.04
13	A'	982	979	4.77
14	A'	776	774	8.06
15	A'	590	588	11.48
16	A'	451	450	19.82
17	A'	246	246	2.37
18	A"	3043	3036	24.55
19	A"	2987	2980	3.97
20	A"	1464	1461	7.26
21	A"	1254	1251	0.00
22	A"	1083	1080	0.10
23	A"	794	792	12.70
24	A"	633	632	87.82
25	A"	501	500	24.66
26	A"	205	204	0.01
27	A"	19	19	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.576	0.000
C2	-0.586	-0.828	0.000
C3	0.476	-1.936	0.000
O4	-0.998	1.530	0.000
O5	1.181	0.869	0.000
H6	-1.249	-0.908	0.875
H7	-1.249	-0.908	-0.875
H8	-0.006	-2.921	0.000
H9	1.121	-1.867	-0.884
H10	1.121	-1.867	0.884
H11	-0.546	2.401	0.000

	C1	C2	C3	O4	O5	H6	H7	H8	H9	H10	H11
C1		1.5214	2.5566	1.3802	1.2167	2.1278	2.1278	3.4977	2.8304	2.8304	1.9050
C2	1.5214		1.5350	2.3935	2.4496	1.1007	1.1007	2.1725	2.1859	2.1859	3.2292
C3	2.5566	1.5350		3.7661	2.8915	2.1905	2.1905	1.0976	1.0967	1.0967	4.4558
O4	1.3802	2.3935	3.7661		2.2768	2.6023	2.6023	4.5606	4.1006	4.1006	0.9810
O5	1.2167	2.4496	2.8915	2.2768		3.1345	3.1345	3.9717	2.8762	2.8762	2.3093
H6	2.1278	1.1007	2.1905	2.6023	3.1345		1.7505	2.5229	3.1039	2.5569	3.4940
H7	2.1278	1.1007	2.1905	2.6023	3.1345	1.7505		2.5229	2.5569	3.1039	3.4940
H8	3.4977	2.1725	1.0976	4.5606	3.9717	2.5229	2.5229		1.7789	1.7789	5.3500
H9	2.8304	2.1859	1.0967	4.1006	2.8762	3.1039	2.5569	1.7789		1.7690	4.6675
H10	2.8304	2.1859	1.0967	4.1006	2.8762	2.5569	3.1039	1.7789	1.7690		4.6675
H11	1.9050	3.2292	4.4558	0.9810	2.3093	3.4940	3.4940	5.3500	4.6675	4.6675

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.543	C1	C2	H6	107.393
C1	C2	H7	107.393	C1	O4	H11	106.341
C2	C1	O4	111.059	C2	C1	O5	126.564
C2	C3	H8	110.117	C2	C3	H9	111.232
C2	C3	H10	111.232	C3	C2	H6	111.362
C3	C2	H7	111.362	O4	C1	O5	122.377
H6	C2	H7	105.344	H8	C3	H9	108.320
H8	C3	H10	108.320	H9	C3	H10	107.506

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

using model chemistry: BLYP/TZVP

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	0.179
2	C	-0.227
3	C	-0.329
4	O	-0.265
5	O	-0.282
6	H	0.141
7	H	0.141
8	H	0.120
9	H	0.123
10	H	0.123
11	H	0.275

	x	y	z	Total
	-1.463	-0.443	0.000	1.529
CHELPG
AIM
ESP

	x	y	z
x	6.996	-0.202	0.000
y	-0.202	7.669	0.000
z	0.000	0.000	5.103

<r²>	126.984
(<r²>)^1/2	11.269

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

using model chemistry: BLYP/TZVP

States and conformations

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