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	hartrees
Energy at 0K	-322.781225
Energy at 298.15K	-322.790838
HF Energy	-321.850087
Nuclear repulsion energy	250.024525

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3630	3407	4.45
2	A	3606	3385	205.14
3	A	3537	3320	4.91
4	A	3218	3020	6.03
5	A	3181	2986	23.29
6	A	3107	2916	20.76
7	A	3103	2913	2.87
8	A	1946	1827	261.77
9	A	1733	1627	41.94
10	A	1558	1462	16.95
11	A	1550	1455	2.77
12	A	1493	1401	436.60
13	A	1470	1380	10.35
14	A	1447	1358	13.70
15	A	1384	1299	33.35
16	A	1295	1216	7.00
17	A	1269	1191	9.73
18	A	1201	1127	6.71
19	A	1148	1077	60.14
20	A	1054	990	0.58
21	A	987	926	80.07
22	A	938	880	60.53
23	A	848	796	53.83
24	A	827	776	72.17
25	A	753	707	13.86
26	A	569	534	9.31
27	A	548	515	0.95
28	A	423	397	6.59
29	A	379	356	19.74
30	A	304	285	16.16
31	A	291	273	13.61
32	A	238	224	0.86
33	A	75	70	1.32

Atom	x (Å)	y (Å)	z (Å)
N1	1.042	1.374	-0.068
C2	1.491	-1.119	-0.167
C3	0.644	0.027	0.376
C4	-0.844	-0.180	0.051
O5	-1.539	0.955	-0.110
O6	-1.353	-1.271	-0.015
H7	1.330	1.342	-1.045
H8	1.847	1.700	0.461
H9	1.109	-2.077	0.189
H10	1.457	-1.129	-1.262
H11	0.696	0.028	1.473
H12	2.533	-1.005	0.149
H13	-0.879	1.681	-0.056

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		2.5345	1.4729	2.4466	2.6151	3.5686	1.0192	1.0164	3.4608	2.8042	2.0747	2.8155	1.9458
C2	2.5345		1.5254	2.5257	3.6723	2.8525	2.6179	2.9094	1.0912	1.0954	2.1537	1.0943	3.6701
C3	1.4729	1.5254		1.5365	2.4209	2.4137	2.0545	2.0620	2.1631	2.1642	1.0981	2.1646	2.2893
C4	2.4466	2.5257	1.5365		1.3412	1.2055	2.8711	3.3076	2.7258	2.8140	2.1066	3.4768	1.8648
O5	2.6151	3.6723	2.4209	1.3412		2.2358	3.0420	3.5131	4.0369	3.8276	2.8915	4.5262	0.9823
O6	3.5686	2.8525	2.4137	1.2055	2.2358		3.8843	4.3921	2.5992	3.0781	2.8467	3.8983	2.9900
H7	1.0192	2.6179	2.0545	2.8711	3.0420	3.8843		1.6320	3.6418	2.4844	2.9102	2.8954	2.4438
H8	1.0164	2.9094	2.0620	3.3076	3.5131	4.3921	1.6320		3.8574	3.3352	2.2673	2.8079	2.7744
H9	3.4608	1.0912	2.1631	2.7258	4.0369	2.5992	3.6418	3.8574		1.7678	2.5003	1.7820	4.2587
H10	2.8042	1.0954	2.1642	2.8140	3.8276	3.0781	2.4844	3.3352	1.7678		3.0661	1.7783	3.8486
H11	2.0747	2.1537	1.0981	2.1066	2.8915	2.8467	2.9102	2.2673	2.5003	3.0661		2.4887	2.7480
H12	2.8155	1.0943	2.1646	3.4768	4.5262	3.8983	2.8954	2.8079	1.7820	1.7783	2.4887		4.3471
H13	1.9458	3.6701	2.2893	1.8648	0.9823	2.9900	2.4438	2.7744	4.2587	3.8486	2.7480	4.3471

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C2	115.404	N1	C3	C4	108.755
N1	C3	H11	106.691	C2	C3	C4	111.152
C2	C3	H11	109.276	C3	N1	H7	109.714
C3	N1	H8	110.516	C3	C2	H9	110.417
C3	C2	H10	110.258	C3	C2	H12	110.355
C3	C4	O5	114.380	C3	C4	O6	122.886
C4	C3	H11	104.959	C4	O5	H13	105.718
O5	C4	O6	122.698	H7	N1	H8	106.596
H9	C2	H10	107.891	H9	C2	H12	109.251
H10	C2	H12	108.610

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

using model chemistry: MP3/6-31G*

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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Number	Element	Mulliken
1	N	-0.898
2	C	-0.485
3	C	-0.115
4	C	0.806
5	O	-0.730
6	O	-0.565
7	H	0.358
8	H	0.365
9	H	0.213
10	H	0.167
11	H	0.214
12	H	0.163
13	H	0.506

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	163.092
(<r²>)^1/2	12.771

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

using model chemistry: MP3/6-31G*

States and conformations

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