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	hartrees
Energy at 0K	-323.072129
Energy at 298.15K	-323.081727
HF Energy	-321.897769
Nuclear repulsion energy	251.640437

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3668	3448	13.60
2	A	3567	3353	1.98
3	A	3520	3308	276.31
4	A	3235	3041	2.69
5	A	3208	3015	14.06
6	A	3125	2937	8.83
7	A	3116	2929	7.76
8	A	1875	1762	227.44
9	A	1682	1581	34.17
10	A	1537	1445	12.81
11	A	1529	1437	4.43
12	A	1454	1367	381.13
13	A	1431	1345	5.07
14	A	1416	1331	10.35
15	A	1346	1265	25.30
16	A	1269	1192	10.72
17	A	1238	1163	6.65
18	A	1190	1118	6.44
19	A	1129	1062	44.19
20	A	1038	976	0.88
21	A	965	907	43.92
22	A	919	864	68.24
23	A	883	830	94.46
24	A	827	778	10.90
25	A	751	706	7.40
26	A	575	540	5.73
27	A	542	509	0.64
28	A	416	391	5.07
29	A	365	343	16.50
30	A	298	280	16.55
31	A	286	269	15.78
32	A	242	227	1.04
33	A	72	68	1.41

Atom	x (Å)	y (Å)	z (Å)
N1	1.071	1.338	-0.041
C2	1.436	-1.151	-0.195
C3	0.640	0.003	0.383
C4	-0.846	-0.158	0.057
O5	-1.474	1.001	-0.144
O6	-1.394	-1.228	0.015
H7	1.376	1.308	-1.007
H8	1.865	1.650	0.503
H9	1.010	-2.097	0.129
H10	1.399	-1.125	-1.284
H11	0.698	-0.019	1.474
H12	2.477	-1.099	0.119
H13	-0.758	1.669	-0.088

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		2.5199	1.4648	2.4330	2.5696	3.5587	1.0139	1.0110	3.4395	2.7784	2.0679	2.8179	1.8594
C2	2.5199		1.5166	2.5009	3.6197	2.8391	2.5902	2.9182	1.0869	1.0904	2.1474	1.0889	3.5741
C3	1.4648	1.5166		1.5294	2.3963	2.4063	2.0436	2.0556	2.1480	2.1519	1.0930	2.1590	2.2246
C4	2.4330	2.5009	1.5294		1.3335	1.2035	2.8662	3.2881	2.6853	2.7881	2.1001	3.4542	1.8341
O5	2.5696	3.6197	2.3963	1.3335		2.2361	2.9939	3.4621	3.9807	3.7522	2.8942	4.4827	0.9806
O6	3.5587	2.8391	2.4063	1.2035	2.2361		3.8923	4.3751	2.5595	3.0829	2.8226	3.8753	2.9674
H7	1.0139	2.5902	2.0436	2.8662	2.9939	3.8923		1.6233	3.6081	2.4488	2.8947	2.8766	2.3513
H8	1.0110	2.9182	2.0556	3.2881	3.4621	4.3751	1.6233		3.8615	3.3333	2.2567	2.8426	2.6883
H9	3.4395	1.0869	2.1480	2.6853	3.9807	2.5595	3.6081	3.8615		1.7589	2.4949	1.7743	4.1659
H10	2.7784	1.0904	2.1519	2.7881	3.7522	3.0829	2.4488	3.3333	1.7589		3.0536	1.7698	3.7268
H11	2.0679	2.1474	1.0930	2.1001	2.8942	2.8226	2.8947	2.2567	2.4949	3.0536		2.4837	2.7221
H12	2.8179	1.0889	2.1590	3.4542	4.4827	3.8753	2.8766	2.8426	1.7743	1.7698	2.4837		4.2626
H13	1.8594	3.5741	2.2246	1.8341	0.9806	2.9674	2.3513	2.6883	4.1659	3.7268	2.7221	4.2626

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C2	115.372	N1	C3	C4	108.674
N1	C3	H11	106.993	C2	C3	C4	110.380
C2	C3	H11	109.680	C3	N1	H7	109.727
C3	N1	H8	110.920	C3	C2	H9	110.091
C3	C2	H10	110.190	C3	C2	H12	110.843
C3	C4	O5	113.477	C3	C4	O6	122.960
C4	C3	H11	105.207	C4	O5	H13	103.809
O5	C4	O6	123.544	H7	N1	H8	106.579
H9	C2	H10	107.771	H9	C2	H12	109.269
H10	C2	H12	108.606

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

using model chemistry: MP2=FULL/6-31G(2df,p)

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(2df,p)

States and conformations

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