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	hartrees
Energy at 0K	-320.692527
Energy at 298.15K	-320.702120
HF Energy	-320.063231
Nuclear repulsion energy	246.960018

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3540	3368	4.25
2	A	3434	3267	0.64
3	A	3190	3034	6.36
4	A	3161	3007	21.95
5	A	3111	2959	185.11
6	A	3109	2957	98.76
7	A	3088	2938	10.73
8	A	1763	1677	172.81
9	A	1747	1662	29.16
10	A	1600	1522	7.57
11	A	1594	1516	7.51
12	A	1486	1414	15.75
13	A	1441	1371	317.67
14	A	1422	1353	77.83
15	A	1369	1303	23.61
16	A	1270	1208	2.53
17	A	1213	1154	15.83
18	A	1157	1101	29.98
19	A	1089	1036	39.69
20	A	1060	1008	1.71
21	A	998	949	117.02
22	A	970	923	100.29
23	A	851	810	82.41
24	A	782	744	6.19
25	A	718	683	5.90
26	A	562	534	3.55
27	A	531	505	0.12
28	A	413	393	8.68
29	A	377	359	19.86
30	A	324	309	14.43
31	A	281	267	13.50
32	A	236	224	0.45
33	A	85	80	2.18

Atom	x (Å)	y (Å)	z (Å)
N1	1.078	1.357	-0.051
C2	1.448	-1.191	-0.202
C3	0.659	-0.016	0.402
C4	-0.856	-0.162	0.062
O5	-1.463	1.052	-0.143
O6	-1.437	-1.254	0.011
H7	1.403	1.331	-1.023
H8	1.810	1.754	0.542
H9	0.960	-2.125	0.087
H10	1.434	-1.123	-1.296
H11	0.741	-0.032	1.496
H12	2.486	-1.191	0.144
H13	-0.687	1.711	-0.108

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		2.5792	1.5052	2.4618	2.5616	3.6258	1.0254	1.0222	3.4867	2.7979	2.1064	2.9176	1.8011
C2	2.5792		1.5389	2.5365	3.6754	2.8934	2.6528	3.0585	1.0927	1.0963	2.1732	1.0944	3.6040
C3	1.5052	1.5389		1.5593	2.4375	2.4655	2.0974	2.1154	2.1537	2.1703	1.0969	2.1878	2.2481
C4	2.4618	2.5365	1.5593		1.3729	1.2377	2.9170	3.3178	2.6736	2.8298	2.1504	3.4975	1.8887
O5	2.5616	3.6754	2.4375	1.3729		2.3107	3.0116	3.4176	4.0019	3.8017	2.9535	4.5509	1.0196
O6	3.6258	2.8934	2.4655	1.2377	2.3107		3.9771	4.4576	2.5512	3.1570	2.9054	3.9259	3.0608
H7	1.0254	2.6528	2.0974	2.9170	3.0116	3.9771		1.6717	3.6569	2.4696	2.9398	2.9825	2.3129
H8	1.0222	3.0585	2.1154	3.3178	3.4176	4.4576	1.6717		3.9965	3.4344	2.2894	3.0469	2.5808
H9	3.4867	1.0927	2.1537	2.6736	4.0019	2.5512	3.6569	3.9965		1.7721	2.5319	1.7906	4.1791
H10	2.7979	1.0963	2.1703	2.8298	3.8017	3.1570	2.4696	3.4344	1.7721		3.0761	1.7847	3.7339
H11	2.1064	2.1732	1.0969	2.1504	2.9535	2.9054	2.9398	2.2894	2.5319	3.0761		2.4927	2.7664
H12	2.9176	1.0944	2.1878	3.4975	4.5509	3.9259	2.9825	3.0469	1.7906	1.7847	2.4927		4.3074
H13	1.8011	3.6040	2.2481	1.8887	1.0196	3.0608	2.3129	2.5808	4.1791	3.7339	2.7664	4.3074

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C2	115.825	N1	C3	C4	106.889
N1	C3	H11	107.046	C2	C3	C4	109.909
C2	C3	H11	109.940	C3	N1	H7	110.520
C3	N1	H8	112.234	C3	C2	H9	108.662
C3	C2	H10	109.745	C3	C2	H12	111.243
C3	C4	O5	112.306	C3	C4	O6	123.232
C4	C3	H11	106.814	C4	O5	H13	103.276
O5	C4	O6	124.447	H7	N1	H8	109.451
H9	C2	H10	108.107	H9	C2	H12	109.913
H10	C2	H12	109.114

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

using model chemistry: MP2/3-21G*

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

using model chemistry: MP2/3-21G*

States and conformations

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