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	hartrees
Energy at 0K	-266.799809
Energy at 298.15K	-266.807025
HF Energy	-266.799809
Nuclear repulsion energy	177.890654

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3547	3393	19.31
2	A'	3177	3040	14.73
3	A'	3100	2965	12.51
4	A'	3099	2964	8.58
5	A'	1817	1739	174.39
6	A'	1564	1496	11.97
7	A'	1513	1447	27.48
8	A'	1474	1410	18.29
9	A'	1423	1361	54.53
10	A'	1345	1287	1.56
11	A'	1155	1105	143.70
12	A'	1092	1045	146.41
13	A'	1032	987	4.02
14	A'	820	784	10.54
15	A'	611	585	17.33
16	A'	466	446	31.54
17	A'	258	247	2.60
18	A"	3177	3040	15.44
19	A"	3134	2998	0.69
20	A"	1566	1499	10.12
21	A"	1318	1261	0.30
22	A"	1147	1098	0.03
23	A"	839	802	22.65
24	A"	666	637	122.02
25	A"	532	509	35.54
26	A"	223	214	0.00
27	A"	56	53	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.554	0.000
C2	-0.620	-0.814	0.000
C3	0.464	-1.887	0.000
O4	-0.970	1.525	0.000
O5	1.193	0.812	0.000
H6	-1.270	-0.890	0.877
H7	-1.270	-0.890	-0.877
H8	0.024	-2.886	0.000
H9	1.100	-1.780	-0.880
H10	1.100	-1.780	0.880
H11	-0.529	2.413	0.000

	C1	C2	C3	O4	O5	H6	H7	H8	H9	H10	H11
C1		1.5023	2.4848	1.3725	1.2205	2.1137	2.1137	3.4397	2.7264	2.7264	1.9327
C2	1.5023		1.5249	2.3652	2.4358	1.0942	1.0942	2.1690	2.1602	2.1602	3.2287
C3	2.4848	1.5249		3.7010	2.7962	2.1836	2.1836	1.0911	1.0913	1.0913	4.4132
O4	1.3725	2.3652	3.7010		2.2775	2.5868	2.5868	4.5210	3.9980	3.9980	0.9919
O5	1.2205	2.4358	2.7962	2.2775		3.1198	3.1198	3.8783	2.7393	2.7393	2.3508
H6	2.1137	1.0942	2.1836	2.5868	3.1198		1.7542	2.5346	3.0816	2.5316	3.4971
H7	2.1137	1.0942	2.1836	2.5868	3.1198	1.7542		2.5346	2.5316	3.0816	3.4971
H8	3.4397	2.1690	1.0911	4.5210	3.8783	2.5346	2.5346		1.7763	1.7763	5.3273
H9	2.7264	2.1602	1.0913	3.9980	2.7393	3.0816	2.5316	1.7763		1.7599	4.5837
H10	2.7264	2.1602	1.0913	3.9980	2.7393	2.5316	3.0816	1.7763	1.7599		4.5837
H11	1.9327	3.2287	4.4132	0.9919	2.3508	3.4971	3.4971	5.3273	4.5837	4.5837

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	110.328	C1	C2	H6	107.954
C1	C2	H7	107.954	C1	O4	H11	108.581
C2	C1	O4	110.637	C2	C1	O5	126.594
C2	C3	H8	110.926	C2	C3	H9	110.217
C2	C3	H10	110.217	C3	C2	H6	111.918
C3	C2	H7	111.918	O4	C1	O5	122.769
H6	C2	H7	106.567	H8	C3	H9	108.960
H8	C3	H10	108.960	H9	C3	H10	107.480

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

using model chemistry: B1B95/3-21G

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	0.650
2	C	-0.540
3	C	-0.600
4	O	-0.577
5	O	-0.487
6	H	0.258
7	H	0.258
8	H	0.209
9	H	0.227
10	H	0.227
11	H	0.376

	x	y	z	Total
	-1.279	-0.044	0.000	1.280
CHELPG
AIM
ESP

	x	y	z
x	5.326	-0.114	0.000
y	-0.114	5.882	0.000
z	0.000	0.000	3.605

<r²>	122.983
(<r²>)^1/2	11.090

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

using model chemistry: B1B95/3-21G

States and conformations

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