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	hartrees
Energy at 0K	-268.345314
Energy at 298.15K
HF Energy	-268.345314
Nuclear repulsion energy	177.608583

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3681	3633	40.21
2	A'	3061	3022	24.33
3	A'	2992	2953	23.65
4	A'	2981	2943	14.34
5	A'	1766	1743	273.19
6	A'	1475	1456	7.94
7	A'	1429	1410	16.50
8	A'	1392	1373	4.49
9	A'	1361	1343	32.76
10	A'	1272	1256	2.62
11	A'	1123	1109	184.36
12	A'	1050	1036	134.18
13	A'	992	979	0.56
14	A'	791	781	8.85
15	A'	597	589	13.05
16	A'	458	452	19.22
17	A'	251	247	2.64
18	A"	3067	3027	25.39
19	A"	3009	2970	4.27
20	A"	1469	1450	6.77
21	A"	1257	1240	0.07
22	A"	1082	1068	0.16
23	A"	794	783	13.79
24	A"	640	632	76.26
25	A"	505	499	21.94
26	A"	211	209	0.01
27	A"	24i	24i	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.573	0.000
C2	-0.590	-0.821	0.000
C3	0.466	-1.922	0.000
O4	-0.980	1.525	0.000
O5	1.176	0.854	0.000
H6	-1.251	-0.896	0.872
H7	-1.251	-0.896	-0.872
H8	-0.013	-2.905	0.000
H9	1.109	-1.851	-0.881
H10	1.109	-1.851	0.881
H11	-0.525	2.383	0.000

	C1	C2	C3	O4	O5	H6	H7	H8	H9	H10	H11
C1		1.5133	2.5385	1.3662	1.2089	2.1178	2.1178	3.4787	2.8072	2.8072	1.8841
C2	1.5133		1.5256	2.3777	2.4333	1.0973	1.0973	2.1631	2.1729	2.1729	3.2039
C3	2.5385	1.5256		3.7380	2.8656	2.1822	2.1822	1.0939	1.0931	1.0931	4.4174
O4	1.3662	2.3777	3.7380		2.2579	2.5875	2.5875	4.5346	4.0661	4.0661	0.9713
O5	1.2089	2.4333	2.8656	2.2579		3.1168	3.1168	3.9431	2.8454	2.8454	2.2866
H6	2.1178	1.0973	2.1822	2.5875	3.1168		1.7439	2.5161	3.0910	2.5456	3.4698
H7	2.1178	1.0973	2.1822	2.5875	3.1168	1.7439		2.5161	2.5456	3.0910	3.4698
H8	3.4787	2.1631	1.0939	4.5346	3.9431	2.5161	2.5161		1.7743	1.7743	5.3129
H9	2.8072	2.1729	1.0931	4.0661	2.8454	3.0910	2.5456	1.7743		1.7626	4.6222
H10	2.8072	2.1729	1.0931	4.0661	2.8454	2.5456	3.0910	1.7743	1.7626		4.6222
H11	1.8841	3.2039	4.4174	0.9713	2.2866	3.4698	3.4698	5.3129	4.6222	4.6222

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.180	C1	C2	H6	107.395
C1	C2	H7	107.395	C1	O4	H11	106.230
C2	C1	O4	111.386	C2	C1	O5	126.193
C2	C3	H8	110.345	C2	C3	H9	110.968
C2	C3	H10	110.968	C3	C2	H6	111.598
C3	C2	H7	111.598	O4	C1	O5	122.421
H6	C2	H7	105.233	H8	C3	H9	108.446
H8	C3	H10	108.446	H9	C3	H10	107.567

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

using model chemistry: B97D3/6-311+G(3df,2p)

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	0.773
2	C	-0.115
3	C	-0.305
4	O	-0.523
5	O	-0.718
6	H	0.133
7	H	0.133
8	H	0.114
9	H	0.131
10	H	0.131
11	H	0.245

	x	y	z	Total
	-1.523	-0.501	0.000	1.603
CHELPG
AIM
ESP

	x	y	z
x	7.373	-0.235	0.000
y	-0.235	8.219	0.000
z	0.000	0.000	5.491

<r²>	125.149
(<r²>)^1/2	11.187

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

using model chemistry: B97D3/6-311+G(3df,2p)

States and conformations

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