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	hartrees
Energy at 0K	-62.026509
Energy at 298.15K	-62.035755
HF Energy	-61.459788
Nuclear repulsion energy	135.720388

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3651	3528	6.55
2	A	3525	3406	0.58
3	A	3387	3273	209.24
4	A	3163	3057	20.78
5	A	3138	3032	56.08
6	A	3088	2984	15.06
7	A	3036	2934	28.58
8	A	1712	1654	34.11
9	A	1667	1611	181.25
10	A	1528	1476	11.21
11	A	1517	1466	2.34
12	A	1452	1404	8.00
13	A	1393	1346	10.88
14	A	1345	1299	111.46
15	A	1304	1260	263.86
16	A	1250	1208	16.37
17	A	1190	1150	20.15
18	A	1135	1097	11.80
19	A	1060	1024	67.19
20	A	1028	994	4.87
21	A	946	914	93.84
22	A	880	851	153.45
23	A	829	801	144.13
24	A	765	739	6.78
25	A	677	654	11.41
26	A	538	520	5.33
27	A	506	489	2.45
28	A	397	384	3.08
29	A	342	331	8.23
30	A	283	273	12.24
31	A	263	254	12.95
32	A	228	220	0.51
33	A	44	42	1.02

Atom	x (Å)	y (Å)	z (Å)
N1	1.157	1.336	0.021
C2	1.460	-1.222	-0.272
C3	0.669	-0.048	0.404
C4	-0.872	-0.148	0.070
O5	-1.467	1.091	-0.238
O6	-1.531	-1.227	0.092
H7	1.626	1.357	-0.895
H8	1.748	1.775	0.734
H9	1.021	-2.196	0.018
H10	1.405	-1.133	-1.379
H11	0.747	-0.137	1.509
H12	2.526	-1.191	0.039
H13	-0.729	1.772	-0.216

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		2.5916	1.5161	2.5139	2.6483	3.7149	1.0287	1.0258	3.5345	2.8484	2.1335	2.8735	1.9500
C2	2.5916		1.5685	2.5900	3.7309	3.0139	2.6579	3.1743	1.1078	1.1121	2.2037	1.1104	3.7091
C3	1.5161	1.5685		1.5798	2.5044	2.5160	2.1389	2.1441	2.2111	2.2128	1.1118	2.2108	2.3770
C4	2.5139	2.5900	1.5798		1.4086	1.2648	3.0713	3.3174	2.7892	2.8725	2.1666	3.5543	1.9467
O5	2.6483	3.7309	2.5044	1.4086		2.3422	3.1732	3.4281	4.1306	3.8075	3.0763	4.6075	1.0050
O6	3.7149	3.0139	2.5160	1.2648	2.3422		4.1975	4.4925	2.7311	3.2855	2.8965	4.0579	3.1201
H7	1.0287	2.6579	2.1389	3.0713	3.1732	4.1975		1.6866	3.7182	2.5461	2.9636	2.8590	2.4851
H8	1.0258	3.1743	2.1441	3.3174	3.4281	4.4925	1.6866		4.1008	3.6112	2.2931	3.1442	2.6530
H9	3.5345	1.1078	2.2111	2.7892	4.1306	2.7311	3.7182	4.1008		1.7970	2.5574	1.8103	4.3433
H10	2.8484	1.1121	2.2128	2.8725	3.8075	3.2855	2.5461	3.6112	1.7970		3.1249	1.8086	3.7872
H11	2.1335	2.2037	1.1118	2.1666	3.0763	2.8965	2.9636	2.2931	2.5574	3.1249		2.5367	2.9666
H12	2.8735	1.1104	2.2108	3.5543	4.6075	4.0579	2.8590	3.1442	1.8103	1.8086	2.5367		4.4087
H13	1.9500	3.7091	2.3770	1.9467	1.0050	3.1201	2.4851	2.6530	4.3433	3.7872	2.9666	4.4087

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C2	114.304	N1	C3	C4	108.568
N1	C3	H11	107.563	C2	C3	C4	110.701
C2	C3	H11	109.425	C3	N1	H7	112.989
C3	N1	H8	113.625	C3	C2	H9	110.228
C3	C2	H10	110.111	C3	C2	H12	110.055
C3	C4	O5	113.738	C3	C4	O6	123.993
C4	C3	H11	105.898	C4	O5	H13	106.317
O5	C4	O6	122.259	H7	N1	H8	110.354
H9	C2	H10	108.087	H9	C2	H12	109.392
H10	C2	H12	108.928

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

using model chemistry: MP2/CEP-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/CEP-31G

States and conformations

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