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	hartrees
Energy at 0K	-323.682793
Energy at 298.15K	-323.692156
HF Energy	-323.682793
Nuclear repulsion energy	248.948940

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3538	3487	5.82
2	A	3444	3395	0.09
3	A	3272	3225	305.86
4	A	3089	3044	8.41
5	A	3055	3011	31.38
6	A	2998	2954	16.36
7	A	2985	2942	15.05
8	A	1791	1765	301.68
9	A	1635	1611	33.07
10	A	1476	1455	10.86
11	A	1466	1445	2.96
12	A	1399	1379	341.02
13	A	1385	1365	4.31
14	A	1363	1343	12.04
15	A	1283	1264	4.02
16	A	1207	1190	5.86
17	A	1170	1153	30.90
18	A	1113	1097	13.40
19	A	1053	1037	47.55
20	A	1001	986	1.34
21	A	925	912	58.96
22	A	901	888	63.66
23	A	833	821	96.49
24	A	777	766	5.08
25	A	717	707	7.37
26	A	557	549	3.72
27	A	515	507	0.91
28	A	403	397	4.66
29	A	349	344	13.00
30	A	287	283	14.29
31	A	274	270	14.79
32	A	227	223	0.45
33	A	55	55	1.09

Atom	x (Å)	y (Å)	z (Å)
N1	1.116	1.322	0.009
C2	1.438	-1.182	-0.243
C3	0.647	-0.032	0.380
C4	-0.867	-0.148	0.057
O5	-1.450	1.039	-0.209
O6	-1.472	-1.194	0.075
H7	1.539	1.312	-0.916
H8	1.813	1.669	0.660
H9	1.002	-2.142	0.043
H10	1.412	-1.115	-1.338
H11	0.702	-0.107	1.474
H12	2.483	-1.150	0.085
H13	-0.698	1.687	-0.161

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		2.5367	1.4798	2.4690	2.5907	3.6098	1.0175	1.0146	3.4661	2.8000	2.0881	2.8256	1.8581
C2	2.5367		1.5288	2.5442	3.6433	2.9269	2.5853	3.0139	1.0928	1.0971	2.1553	1.0954	3.5776
C3	1.4798	1.5288		1.5522	2.4268	2.4354	2.0696	2.0814	2.1669	2.1705	1.0982	2.1704	2.2483
C4	2.4690	2.5442	1.5522		1.3491	1.2085	2.9784	3.2939	2.7336	2.8421	2.1146	3.4969	1.8560
O5	2.5907	3.6433	2.4268	1.3491		2.2517	3.0835	3.4350	4.0248	3.7558	2.9630	4.5107	0.9940
O6	3.6098	2.9269	2.4354	1.2085	2.2517		4.0410	4.3968	2.6494	3.2122	2.8042	3.9547	2.9931
H7	1.0175	2.5853	2.0696	2.9784	3.0835	4.0410		1.6385	3.6252	2.4670	2.9036	2.8207	2.3903
H8	1.0146	3.0139	2.0814	3.2939	3.4350	4.3968	1.6385		3.9455	3.4499	2.2484	2.9544	2.6416
H9	3.4661	1.0928	2.1669	2.7336	4.0248	2.6494	3.6252	3.9455		1.7688	2.5063	1.7828	4.1949
H10	2.8000	1.0971	2.1705	2.8421	3.7558	3.2122	2.4670	3.4499	1.7688		3.0705	1.7806	3.6998
H11	2.0881	2.1553	1.0982	2.1146	2.9630	2.8042	2.9036	2.2484	2.5063	3.0705		2.4882	2.8026
H12	2.8256	1.0954	2.1704	3.4969	4.5107	3.9547	2.8207	2.9544	1.7828	1.7806	2.4882		4.2694
H13	1.8581	3.5776	2.2483	1.8560	0.9940	2.9931	2.3903	2.6416	4.1949	3.6998	2.8026	4.2694

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C2	114.934	N1	C3	C4	109.019
N1	C3	H11	107.262	C2	C3	C4	111.330
C2	C3	H11	109.160	C3	N1	H7	110.576
C3	N1	H8	111.755	C3	C2	H9	110.385
C3	C2	H10	110.412	C3	C2	H12	110.504
C3	C4	O5	113.348	C3	C4	O6	123.337
C4	C3	H11	104.546	C4	O5	H13	103.731
O5	C4	O6	123.291	H7	N1	H8	107.477
H9	C2	H10	107.746	H9	C2	H12	109.123
H10	C2	H12	108.602

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

using model chemistry: B97D3/TZVP

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	-0.496
2	C	-0.348
3	C	-0.084
4	C	0.196
5	O	-0.228
6	O	-0.292
7	H	0.221
8	H	0.227
9	H	0.151
10	H	0.108
11	H	0.149
12	H	0.114
13	H	0.282

	x	y	z	Total
	5.142	1.978	0.346	5.520
CHELPG
AIM
ESP

	x	y	z
x	8.229	0.187	0.103
y	0.187	8.533	-0.114
z	0.103	-0.114	6.112

<r²>	163.533
(<r²>)^1/2	12.788

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

using model chemistry: B97D3/TZVP

States and conformations

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