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	hartrees
Energy at 0K	-322.858601
Energy at 298.15K	-322.868226
HF Energy	-321.882043
Nuclear repulsion energy	250.371355

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3738	3479	200.71
2	A	3704	3447	7.60
3	A	3608	3358	3.30
4	A	3257	3030	7.66
5	A	3221	2997	26.11
6	A	3142	2924	21.12
7	A	3139	2921	5.29
8	A	1948	1812	261.58
9	A	1717	1598	36.48
10	A	1564	1455	12.85
11	A	1557	1448	1.80
12	A	1481	1378	405.43
13	A	1473	1371	2.55
14	A	1446	1345	28.22
15	A	1381	1285	47.32
16	A	1292	1202	6.00
17	A	1266	1178	9.30
18	A	1201	1117	6.21
19	A	1146	1066	53.52
20	A	1054	980	0.46
21	A	982	914	56.78
22	A	931	866	77.18
23	A	846	787	40.95
24	A	824	767	76.30
25	A	751	699	13.21
26	A	568	528	9.59
27	A	548	510	0.94
28	A	420	391	6.87
29	A	370	344	17.93
30	A	303	282	15.23
31	A	288	268	14.51
32	A	241	224	0.98
33	A	75	70	1.34

Atom	x (Å)	y (Å)	z (Å)
N1	1.049	1.365	-0.064
C2	1.483	-1.125	-0.170
C3	0.643	0.025	0.374
C4	-0.846	-0.177	0.052
O5	-1.524	0.965	-0.112
O6	-1.362	-1.264	-0.012
H7	1.325	1.344	-1.038
H8	1.847	1.689	0.464
H9	1.107	-2.077	0.193
H10	1.441	-1.140	-1.259
H11	0.696	0.020	1.466
H12	2.521	-1.008	0.136
H13	-0.868	1.677	-0.062

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		2.5302	1.4674	2.4467	2.6043	3.5678	1.0128	1.0100	3.4528	2.8028	2.0678	2.8002	1.9417
C2	2.5302		1.5249	2.5245	3.6622	2.8525	2.6225	2.9079	1.0861	1.0900	2.1464	1.0890	3.6587
C3	1.4674	1.5249		1.5370	2.4111	2.4145	2.0495	2.0563	2.1608	2.1589	1.0933	2.1574	2.2801
C4	2.4467	2.5245	1.5370		1.3381	1.2044	2.8668	3.3029	2.7288	2.8064	2.1020	3.4699	1.8578
O5	2.6043	3.6622	2.4111	1.3381		2.2370	3.0190	3.4957	4.0337	3.8119	2.8834	4.5076	0.9695
O6	3.5678	2.8525	2.4145	1.2044	2.2370		3.8826	4.3871	2.6077	3.0701	2.8407	3.8946	2.9825
H7	1.0128	2.6225	2.0495	2.8668	3.0190	3.8826		1.6272	3.6431	2.4964	2.9020	2.8888	2.4224
H8	1.0100	2.9079	2.0563	3.3029	3.4957	4.3871	1.6272		3.8482	3.3369	2.2620	2.7997	2.7652
H9	3.4528	1.0861	2.1608	2.7288	4.0337	2.6077	3.6431	3.8482		1.7606	2.4875	1.7738	4.2495
H10	2.8028	1.0900	2.1589	2.8064	3.8119	3.0701	2.4964	3.3369	1.7606		3.0537	1.7695	3.8328
H11	2.0678	2.1464	1.0933	2.1020	2.8834	2.8407	2.9020	2.2620	2.4875	3.0537		2.4815	2.7437
H12	2.8002	1.0890	2.1574	3.4699	4.5076	3.8946	2.8888	2.7997	1.7738	1.7695	2.4815		4.3282
H13	1.9417	3.6587	2.2801	1.8578	0.9695	2.9825	2.4224	2.7652	4.2495	3.8328	2.7437	4.3282

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C2	115.456	N1	C3	C4	109.035
N1	C3	H11	106.801	C2	C3	C4	111.077
C2	C3	H11	109.011	C3	N1	H7	110.103
C3	N1	H8	110.848	C3	C2	H9	110.578
C3	C2	H10	110.192	C3	C2	H12	110.132
C3	C4	O5	113.810	C3	C4	O6	123.006
C4	C3	H11	104.844	C4	O5	H13	106.128
O5	C4	O6	123.157	H7	N1	H8	107.106
H9	C2	H10	108.010	H9	C2	H12	109.279
H10	C2	H12	108.596

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

using model chemistry: MP3/6-31+G**

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: MP3/6-31+G**

States and conformations

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