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	hartrees
Energy at 0K	-320.729110
Energy at 298.15K	-320.738658
Nuclear repulsion energy	246.631462

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3485	3378	1.36
2	A	3387	3283	0.20
3	A	3218	3119	227.98
4	A	3129	3033	4.91
5	A	3096	3000	24.65
6	A	3051	2957	7.43
7	A	3032	2938	12.25
8	A	1795	1739	186.90
9	A	1739	1685	29.78
10	A	1576	1528	7.50
11	A	1570	1521	6.48
12	A	1471	1426	13.81
13	A	1436	1391	345.43
14	A	1413	1370	40.73
15	A	1358	1316	14.46
16	A	1261	1222	2.86
17	A	1209	1171	15.76
18	A	1155	1120	32.29
19	A	1077	1044	34.71
20	A	1048	1016	0.56
21	A	983	952	102.32
22	A	934	905	125.05
23	A	846	820	76.87
24	A	777	753	6.97
25	A	713	691	6.48
26	A	552	535	4.07
27	A	529	513	0.24
28	A	408	396	8.61
29	A	374	363	19.09
30	A	317	307	14.03
31	A	280	272	13.72
32	A	228	221	0.38
33	A	83	80	1.87

Atom	x (Å)	y (Å)	z (Å)
N1	1.057	1.379	-0.062
C2	1.475	-1.169	-0.192
C3	0.659	0.000	0.402
C4	-0.853	-0.177	0.061
O5	-1.498	1.021	-0.131
O6	-1.406	-1.276	-0.001
H7	1.372	1.350	-1.040
H8	1.800	1.778	0.520
H9	1.011	-2.115	0.110
H10	1.457	-1.115	-1.291
H11	0.740	-0.006	1.500
H12	2.518	-1.139	0.152
H13	-0.757	1.711	-0.100

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		2.5850	1.5077	2.4662	2.5803	3.6216	1.0280	1.0248	3.4983	2.8085	2.1108	2.9184	1.8447
C2	2.5850		1.5444	2.5428	3.6929	2.8893	2.6600	3.0496	1.0963	1.1005	2.1811	1.0985	3.6450
C3	1.5077	1.5444		1.5601	2.4452	2.4609	2.0998	2.1161	2.1642	2.1786	1.1008	2.1940	2.2773
C4	2.4662	2.5428	1.5601		1.3744	1.2317	2.9145	3.3277	2.6889	2.8362	2.1530	3.5061	1.8975
O5	2.5803	3.6929	2.4452	1.3744		2.3027	3.0282	3.4457	4.0233	3.8264	2.9528	4.5683	1.0124
O6	3.6216	2.8893	2.4609	1.2317	2.3027		3.9615	4.4587	2.5606	3.1450	2.9101	3.9291	3.0582
H7	1.0280	2.6600	2.0998	2.9145	3.0282	3.9615		1.6727	3.6689	2.4790	2.9476	2.9880	2.3551
H8	1.0248	3.0496	2.1161	3.3277	3.4457	4.4587	1.6727		3.9940	3.4300	2.2956	3.0266	2.6324
H9	3.4983	1.0963	2.1642	2.6889	4.0233	2.5606	3.6689	3.9940		1.7786	2.5409	1.7963	4.2201
H10	2.8085	1.1005	2.1786	2.8362	3.8264	3.1450	2.4790	3.4300	1.7786		3.0878	1.7908	3.7825
H11	2.1108	2.1811	1.1008	2.1530	2.9528	2.9101	2.9476	2.2956	2.5409	3.0878		2.5025	2.7836
H12	2.9184	1.0985	2.1940	3.5061	4.5683	3.9291	2.9880	3.0266	1.7963	1.7908	2.5025		4.3486
H13	1.8447	3.6450	2.2773	1.8975	1.0124	3.0582	2.3551	2.6324	4.2201	3.7825	2.7836	4.3486

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C2	115.758	N1	C3	C4	106.992
N1	C3	H11	107.001	C2	C3	C4	109.980
C2	C3	H11	109.946	C3	N1	H7	110.376
C3	N1	H8	111.939	C3	C2	H9	108.891
C3	C2	H10	109.775	C3	C2	H12	111.101
C3	C4	O5	112.715	C3	C4	O6	123.209
C4	C3	H11	106.741	C4	O5	H13	104.283
O5	C4	O6	124.060	H7	N1	H8	109.140
H9	C2	H10	108.115	H9	C2	H12	109.850
H10	C2	H12	109.056

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

using model chemistry: QCISD/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: QCISD/3-21G

States and conformations

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