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	hartrees
Energy at 0K	-322.353313
Energy at 298.15K	-322.362770
Nuclear repulsion energy	245.837019

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3648	3466	8.97
2	A	3527	3351	1.67
3	A	3345	3178	201.47
4	A	3181	3022	7.11
5	A	3148	2991	27.23
6	A	3076	2922	11.54
7	A	3064	2911	13.90
8	A	1744	1657	28.70
9	A	1727	1641	173.03
10	A	1573	1495	9.80
11	A	1566	1488	3.46
12	A	1480	1406	9.84
13	A	1429	1358	4.65
14	A	1379	1310	147.52
15	A	1346	1278	258.98
16	A	1272	1209	8.10
17	A	1221	1160	17.43
18	A	1164	1106	14.13
19	A	1090	1035	55.83
20	A	1055	1002	1.01
21	A	963	915	70.10
22	A	888	844	144.28
23	A	834	792	165.72
24	A	790	751	6.94
25	A	709	673	10.57
26	A	554	526	5.91
27	A	530	504	1.42
28	A	413	392	4.08
29	A	357	339	11.35
30	A	299	284	12.32
31	A	279	265	14.80
32	A	239	227	0.40
33	A	59	56	1.25

Atom	x (Å)	y (Å)	z (Å)
N1	1.112	1.339	-0.008
C2	1.463	-1.179	-0.237
C3	0.657	-0.024	0.391
C4	-0.853	-0.158	0.062
O5	-1.488	1.045	-0.192
O6	-1.456	-1.249	0.058
H7	1.497	1.371	-0.952
H8	1.748	1.775	0.655
H9	1.035	-2.143	0.059
H10	1.424	-1.111	-1.334
H11	0.734	-0.083	1.488
H12	2.511	-1.130	0.083
H13	-0.778	1.746	-0.165

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		2.5527	1.4918	2.4712	2.6237	3.6471	1.0196	1.0164	3.4840	2.8036	2.0990	2.8398	1.9398
C2	2.5527		1.5424	2.5482	3.6953	2.9346	2.6484	3.0988	1.0957	1.0999	2.1703	1.0979	3.6854
C3	1.4918	1.5424		1.5506	2.4665	2.4650	2.1111	2.1202	2.1785	2.1794	1.1014	2.1817	2.3453
C4	2.4712	2.5482	1.5506		1.3836	1.2473	2.9811	3.2936	2.7399	2.8360	2.1351	3.5021	1.9189
O5	2.6237	3.6953	2.4665	1.3836		2.3079	3.0980	3.4236	4.0737	3.7994	3.0059	4.5614	0.9989
O6	3.6471	2.9346	2.4650	1.2473	2.3079		4.0755	4.4458	2.6469	3.2024	2.8640	3.9696	3.0795
H7	1.0196	2.6484	2.1111	2.9811	3.0980	4.0755		1.6755	3.6858	2.5126	2.9413	2.8907	2.4365
H8	1.0164	3.0988	2.1202	3.2936	3.4236	4.4458	1.6755		4.0269	3.5203	2.2746	3.0579	2.6552
H9	3.4840	1.0957	2.1785	2.7399	4.0737	2.6469	3.6858	4.0269		1.7771	2.5257	1.7907	4.2972
H10	2.8036	1.0999	2.1794	2.8360	3.7994	3.2024	2.5126	3.5203	1.7771		3.0826	1.7869	3.7923
H11	2.0990	2.1703	1.1014	2.1351	3.0059	2.8640	2.9413	2.2746	2.5257	3.0826		2.4962	2.8923
H12	2.8398	1.0979	2.1817	3.5021	4.5614	3.9696	2.8907	3.0579	1.7907	1.7869	2.4962		4.3768
H13	1.9398	3.6854	2.3453	1.9189	0.9989	3.0795	2.4365	2.6552	4.2972	3.7923	2.8923	4.3768

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C2	114.544	N1	C3	C4	108.616
N1	C3	H11	107.120	C2	C3	C4	110.943
C2	C3	H11	109.213	C3	N1	H7	113.066
C3	N1	H8	114.071	C3	C2	H9	110.184
C3	C2	H10	110.007	C3	C2	H12	110.306
C3	C4	O5	114.282	C3	C4	O6	123.161
C4	C3	H11	105.994	C4	O5	H13	106.171
O5	C4	O6	122.532	H7	N1	H8	110.760
H9	C2	H10	108.073	H9	C2	H12	109.441
H10	C2	H12	108.785

All results from a given calculation for CH₃CH(NH₂)COOH (Alanine)

using model chemistry: MP2=FULL/6-31G

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 CH3CH(NH2)COOH (Alanine)

using model chemistry: MP2=FULL/6-31G

States and conformations

All results from a given calculation for CH₃CH(NH₂)COOH (Alanine)