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	hartrees
Energy at 0K	-323.727195
Energy at 298.15K	-323.736549
Nuclear repulsion energy	247.323369

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3467	3458	1.23
2	A	3384	3376	0.92
3	A	3221	3213	206.03
4	A	3051	3043	11.98
5	A	3016	3009	39.23
6	A	2962	2955	33.67
7	A	2956	2949	2.61
8	A	1774	1769	261.38
9	A	1665	1660	35.04
10	A	1481	1477	9.53
11	A	1470	1466	5.45
12	A	1408	1405	365.58
13	A	1381	1378	6.81
14	A	1361	1358	10.68
15	A	1283	1280	5.70
16	A	1197	1194	2.12
17	A	1157	1154	23.37
18	A	1101	1098	15.91
19	A	1045	1043	54.31
20	A	995	993	1.98
21	A	925	923	82.18
22	A	891	888	70.90
23	A	832	830	74.97
24	A	766	764	7.11
25	A	707	705	7.54
26	A	542	541	4.48
27	A	508	507	0.51
28	A	398	397	4.87
29	A	359	358	16.04
30	A	308	307	13.91
31	A	267	267	11.26
32	A	218	217	0.30
33	A	75	75	1.15

Atom	x (Å)	y (Å)	z (Å)
N1	1.074	1.369	-0.031
C2	1.490	-1.159	-0.203
C3	0.653	-0.004	0.377
C4	-0.867	-0.174	0.054
O5	-1.503	1.007	-0.157
O6	-1.429	-1.249	0.028
H7	1.426	1.362	-0.993
H8	1.828	1.721	0.563
H9	1.073	-2.125	0.107
H10	1.482	-1.134	-1.304
H11	0.714	-0.035	1.478
H12	2.534	-1.097	0.137
H13	-0.782	1.696	-0.102

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		2.5672	1.4930	2.4811	2.6052	3.6225	1.0245	1.0218	3.4961	2.8378	2.0921	2.8700	1.8861
C2	2.5672		1.5392	2.5671	3.6942	2.9293	2.6426	2.9986	1.0968	1.1013	2.1657	1.0998	3.6495
C3	1.4930	1.5392		1.5632	2.4405	2.4509	2.0838	2.0952	2.1782	2.1885	1.1031	2.1880	2.2759
C4	2.4811	2.5671	1.5632		1.3579	1.2133	2.9525	3.3333	2.7515	2.8781	2.1321	3.5246	1.8785
O5	2.6052	3.6942	2.4405	1.3579		2.2648	3.0665	3.4814	4.0634	3.8478	2.9453	4.5612	0.9986
O6	3.6225	2.9293	2.4509	1.2133	2.2648		4.0018	4.4399	2.6520	3.2029	2.8583	3.9672	3.0180
H7	1.0245	2.6426	2.0838	2.9525	3.0665	4.0018		1.6459	3.6735	2.5167	2.9267	2.9241	2.4042
H8	1.0218	2.9986	2.0952	3.3333	3.4814	4.4399	1.6459		3.9450	3.4287	2.2718	2.9354	2.6933
H9	3.4961	1.0968	2.1782	2.7515	4.0634	2.6520	3.6735	3.9450		1.7719	2.5246	1.7864	4.2521
H10	2.8378	1.1013	2.1885	2.8781	3.8478	3.2029	2.5167	3.4287	1.7719		3.0883	1.7849	3.8180
H11	2.0921	2.1657	1.1031	2.1321	2.9453	2.8583	2.9267	2.2718	2.5246	3.0883		2.4971	2.7807
H12	2.8700	1.0998	2.1880	3.5246	4.5612	3.9672	2.9241	2.9354	1.7864	1.7849	2.4971		4.3415
H13	1.8861	3.6495	2.2759	1.8785	0.9986	3.0180	2.4042	2.6933	4.2521	3.8180	2.7807	4.3415

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C2	115.692	N1	C3	C4	108.530
N1	C3	H11	106.423	C2	C3	C4	111.675
C2	C3	H11	108.978	C3	N1	H7	110.346
C3	N1	H8	111.480	C3	C2	H9	110.320
C3	C2	H10	110.865	C3	C2	H12	110.919
C3	C4	O5	113.135	C3	C4	O6	123.452
C4	C3	H11	104.870	C4	O5	H13	104.690
O5	C4	O6	123.390	H7	N1	H8	107.097
H9	C2	H10	107.427	H9	C2	H12	108.833
H10	C2	H12	108.375

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

using model chemistry: BLYP/6-311G*

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	-0.751
2	C	-0.581
3	C	-0.205
4	C	0.415
5	O	-0.454
6	O	-0.299
7	H	0.320
8	H	0.327
9	H	0.228
10	H	0.196
11	H	0.228
12	H	0.192
13	H	0.382

	x	y	z	Total
	4.867	2.124	0.317	5.320
CHELPG
AIM
ESP

	x	y	z
x	7.662	0.146	0.097
y	0.146	8.127	-0.064
z	0.097	-0.064	5.656

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: BLYP/6-311G*

States and conformations

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