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	hartrees
Energy at 0K	-322.832200
Energy at 298.15K	-322.841797
HF Energy	-321.879691
Nuclear repulsion energy	250.052115

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3683	3449	7.36
2	A	3581	3354	67.43
3	A	3565	3338	181.09
4	A	3255	3048	5.87
5	A	3223	3018	22.01
6	A	3136	2937	14.81
7	A	3131	2932	8.90
8	A	1866	1748	211.97
9	A	1695	1587	35.29
10	A	1557	1458	11.35
11	A	1550	1452	2.38
12	A	1458	1366	28.48
13	A	1451	1358	351.52
14	A	1429	1338	27.90
15	A	1362	1276	47.79
16	A	1275	1194	6.46
17	A	1243	1164	8.08
18	A	1190	1114	6.05
19	A	1133	1061	51.26
20	A	1046	980	0.89
21	A	974	912	58.48
22	A	920	862	75.77
23	A	874	818	97.45
24	A	819	767	15.29
25	A	736	689	9.29
26	A	563	527	7.82
27	A	540	506	0.80
28	A	419	392	6.10
29	A	366	343	19.53
30	A	309	289	14.89
31	A	285	267	14.64
32	A	244	229	1.27
33	A	76	71	1.38

Atom	x (Å)	y (Å)	z (Å)
N1	1.057	1.357	-0.056
C2	1.471	-1.136	-0.179
C3	0.645	0.014	0.378
C4	-0.845	-0.170	0.053
O5	-1.508	0.989	-0.123
O6	-1.383	-1.260	-0.003
H7	1.351	1.327	-1.028
H8	1.854	1.679	0.480
H9	1.071	-2.086	0.166
H10	1.432	-1.131	-1.269
H11	0.702	0.005	1.471
H12	2.510	-1.047	0.134
H13	-0.810	1.678	-0.066

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		2.5305	1.4710	2.4417	2.5920	3.5779	1.0159	1.0130	3.4507	2.7937	2.0707	2.8158	1.8942
C2	2.5305		1.5213	2.5199	3.6594	2.8613	2.6078	2.9161	1.0867	1.0905	2.1479	1.0891	3.6243
C3	1.4710	1.5213		1.5362	2.4161	2.4243	2.0496	2.0603	2.1534	2.1550	1.0940	2.1596	2.2551
C4	2.4417	2.5199	1.5362		1.3466	1.2163	2.8693	3.2993	2.7125	2.8032	2.1058	3.4689	1.8525
O5	2.5920	3.6594	2.4161	1.3466		2.2553	3.0180	3.4847	4.0241	3.8017	2.8972	4.5118	0.9828
O6	3.5779	2.8613	2.4243	1.2163	2.2553		3.9006	4.3980	2.5948	3.0891	2.8487	3.9009	2.9940
H7	1.0159	2.6078	2.0496	2.8693	3.0180	3.9006		1.6278	3.6265	2.4712	2.9007	2.8856	2.3919
H8	1.0130	2.9161	2.0603	3.2993	3.4847	4.3980	1.6278		3.8583	3.3364	2.2611	2.8248	2.7194
H9	3.4507	1.0867	2.1534	2.7125	4.0241	2.5948	3.6265	3.8583		1.7604	2.4924	1.7752	4.2149
H10	2.7937	1.0905	2.1550	2.8032	3.8017	3.0891	2.4712	3.3364	1.7604		3.0543	1.7707	3.7908
H11	2.0707	2.1479	1.0940	2.1058	2.8972	2.8487	2.9007	2.2611	2.4924	3.0543		2.4826	2.7293
H12	2.8158	1.0891	2.1596	3.4689	4.5118	3.9009	2.8856	2.8248	1.7752	1.7707	2.4826		4.3001
H13	1.8942	3.6243	2.2551	1.8525	0.9828	2.9940	2.3919	2.7194	4.2149	3.7908	2.7293	4.3001

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C2	115.475	N1	C3	C4	108.552
N1	C3	H11	106.743	C2	C3	C4	111.007
C2	C3	H11	109.341	C3	N1	H7	109.654
C3	N1	H8	110.724	C3	C2	H9	110.204
C3	C2	H10	110.106	C3	C2	H12	110.552
C3	C4	O5	113.720	C3	C4	O6	123.050
C4	C3	H11	105.142	C4	O5	H13	104.271
O5	C4	O6	123.199	H7	N1	H8	106.702
H9	C2	H10	107.912	H9	C2	H12	109.348
H10	C2	H12	108.661

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

using model chemistry: MP2/6-31G**

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: MP2/6-31G**

States and conformations

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