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	hartrees
Energy at 0K	-322.857064
Energy at 298.15K	-322.866674
HF Energy	-321.880003
Nuclear repulsion energy	250.322504

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3687	3445	7.64
2	A	3584	3348	45.62
3	A	3566	3332	205.15
4	A	3259	3045	5.70
5	A	3227	3015	21.67
6	A	3139	2933	14.60
7	A	3133	2928	8.89
8	A	1871	1748	213.41
9	A	1697	1586	35.66
10	A	1559	1457	11.47
11	A	1552	1451	2.47
12	A	1461	1365	25.68
13	A	1452	1357	355.75
14	A	1430	1336	27.95
15	A	1364	1274	47.58
16	A	1276	1193	6.64
17	A	1245	1163	7.82
18	A	1192	1114	6.11
19	A	1135	1060	50.66
20	A	1047	979	0.91
21	A	975	911	56.82
22	A	922	861	77.43
23	A	877	820	98.69
24	A	821	767	14.92
25	A	739	690	9.19
26	A	565	528	7.73
27	A	541	506	0.78
28	A	420	392	6.03
29	A	368	344	19.37
30	A	309	289	15.17
31	A	286	267	14.59
32	A	245	229	1.29
33	A	76	71	1.39

Atom	x (Å)	y (Å)	z (Å)
N1	1.057	1.355	-0.056
C2	1.467	-1.136	-0.179
C3	0.644	0.013	0.378
C4	-0.845	-0.169	0.053
O5	-1.505	0.989	-0.124
O6	-1.383	-1.257	-0.002
H7	1.352	1.325	-1.027
H8	1.853	1.677	0.481
H9	1.067	-2.085	0.164
H10	1.429	-1.131	-1.268
H11	0.701	0.003	1.469
H12	2.506	-1.049	0.133
H13	-0.807	1.678	-0.067

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		2.5274	1.4693	2.4392	2.5889	3.5746	1.0149	1.0121	3.4468	2.7905	2.0686	2.8129	1.8915
C2	2.5274		1.5195	2.5167	3.6544	2.8579	2.6054	2.9147	1.0855	1.0894	2.1456	1.0880	3.6195
C3	1.4693	1.5195		1.5345	2.4130	2.4218	2.0480	2.0589	2.1511	2.1527	1.0929	2.1575	2.2523
C4	2.4392	2.5167	1.5345		1.3450	1.2152	2.8670	3.2962	2.7091	2.7997	2.1033	3.4650	1.8509
O5	2.5889	3.6544	2.4130	1.3450		2.2532	3.0145	3.4802	4.0189	3.7965	2.8939	4.5064	0.9823
O6	3.5746	2.8579	2.4218	1.2152	2.2532		3.8978	4.3941	2.5913	3.0858	2.8449	3.8964	2.9917
H7	1.0149	2.6054	2.0480	2.8670	3.0145	3.8978		1.6268	3.6231	2.4691	2.8982	2.8830	2.3880
H8	1.0121	2.9147	2.0589	3.2962	3.4802	4.3941	1.6268		3.8558	3.3347	2.2595	2.8242	2.7151
H9	3.4468	1.0855	2.1511	2.7091	4.0189	2.5913	3.6231	3.8558		1.7583	2.4897	1.7732	4.2099
H10	2.7905	1.0894	2.1527	2.7997	3.7965	3.0858	2.4691	3.3347	1.7583		3.0511	1.7688	3.7854
H11	2.0686	2.1456	1.0929	2.1033	2.8939	2.8449	2.8982	2.2595	2.4897	3.0511		2.4804	2.7268
H12	2.8129	1.0880	2.1575	3.4650	4.5064	3.8964	2.8830	2.8242	1.7732	1.7688	2.4804		4.2950
H13	1.8915	3.6195	2.2523	1.8509	0.9823	2.9917	2.3880	2.7151	4.2099	3.7854	2.7268	4.2950

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C2	115.469	N1	C3	C4	108.577
N1	C3	H11	106.761	C2	C3	C4	110.988
C2	C3	H11	109.342	C3	N1	H7	109.700
C3	N1	H8	110.798	C3	C2	H9	110.210
C3	C2	H10	110.111	C3	C2	H12	110.576
C3	C4	O5	113.698	C3	C4	O6	123.044
C4	C3	H11	105.123	C4	O5	H13	104.290
O5	C4	O6	123.227	H7	N1	H8	106.744
H9	C2	H10	107.892	H9	C2	H12	109.335
H10	C2	H12	108.656

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

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

States and conformations

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