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	hartrees
Energy at 0K	-323.692326
Energy at 298.15K	-323.701879
Nuclear repulsion energy	251.188991

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3624	3474	4.45
2	A	3534	3387	0.40
3	A	3475	3331	216.07
4	A	3161	3030	9.28
5	A	3127	2997	32.45
6	A	3061	2934	21.33
7	A	3054	2928	10.13
8	A	1885	1807	299.50
9	A	1709	1638	45.47
10	A	1512	1449	18.38
11	A	1503	1441	3.48
12	A	1449	1389	451.98
13	A	1417	1358	11.43
14	A	1401	1343	3.03
15	A	1321	1267	13.92
16	A	1247	1195	8.47
17	A	1225	1174	9.23
18	A	1167	1118	9.88
19	A	1111	1065	47.62
20	A	1022	980	0.82
21	A	947	908	48.57
22	A	904	866	80.26
23	A	872	836	115.05
24	A	814	780	11.05
25	A	742	712	9.07
26	A	563	539	6.27
27	A	536	514	0.84
28	A	404	388	5.70
29	A	370	355	16.76
30	A	312	299	12.09
31	A	287	275	12.36
32	A	230	221	1.08
33	A	77	74	1.29

Atom	x (Å)	y (Å)	z (Å)
N1	1.058	1.351	-0.048
C2	1.462	-1.141	-0.185
C3	0.643	0.010	0.371
C4	-0.850	-0.169	0.053
O5	-1.491	0.983	-0.136
O6	-1.386	-1.240	0.010
H7	1.387	1.336	-1.006
H8	1.813	1.703	0.524
H9	1.038	-2.092	0.132
H10	1.454	-1.128	-1.277
H11	0.694	-0.009	1.465
H12	2.498	-1.083	0.154
H13	-0.801	1.677	-0.084

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		2.5277	1.4651	2.4413	2.5769	3.5619	1.0135	1.0104	3.4476	2.7948	2.0664	2.8344	1.8878
C2	2.5277		1.5179	2.5190	3.6374	2.8565	2.6111	2.9522	1.0886	1.0929	2.1431	1.0911	3.6154
C3	1.4651	1.5179		1.5366	2.3991	2.4098	2.0524	2.0645	2.1521	2.1611	1.0953	2.1637	2.2520
C4	2.4413	2.5190	1.5366		1.3315	1.1981	2.8970	3.2893	2.6962	2.8279	2.0987	3.4715	1.8518
O5	2.5769	3.6374	2.3991	1.3315		2.2295	3.0275	3.4453	3.9903	3.7987	2.8846	4.5009	0.9802
O6	3.5619	2.8565	2.4098	1.1981	2.2295		3.9194	4.3773	2.5729	3.1208	2.8211	3.8897	2.9762
H7	1.0135	2.6111	2.0524	2.8970	3.0275	3.9194		1.6298	3.6296	2.4799	2.8980	2.9035	2.3988
H8	1.0104	2.9522	2.0645	3.2893	3.4453	4.3773	1.6298		3.8937	3.3746	2.2519	2.8928	2.6838
H9	3.4476	1.0886	2.1521	2.6962	3.9903	2.5729	3.6296	3.8937		1.7580	2.4970	1.7748	4.1996
H10	2.7948	1.0929	2.1611	2.8279	3.7987	3.1208	2.4799	3.3746	1.7580		3.0580	1.7716	3.7916
H11	2.0664	2.1431	1.0953	2.0987	2.8846	2.8211	2.8980	2.2519	2.4970	3.0580		2.4752	2.7346
H12	2.8344	1.0911	2.1637	3.4715	4.5009	3.8897	2.9035	2.8928	1.7748	1.7716	2.4752		4.3073
H13	1.8878	3.6154	2.2520	1.8518	0.9802	2.9762	2.3988	2.6838	4.1996	3.7916	2.7346	4.3073

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C2	115.847	N1	C3	C4	108.822
N1	C3	H11	106.730	C2	C3	C4	111.113
C2	C3	H11	109.121	C3	N1	H7	110.474
C3	N1	H8	111.705	C3	C2	H9	110.223
C3	C2	H10	110.684	C3	C2	H12	111.003
C3	C4	O5	113.351	C3	C4	O6	123.098
C4	C3	H11	104.519	C4	O5	H13	105.452
O5	C4	O6	123.529	H7	N1	H8	107.280
H9	C2	H10	107.392	H9	C2	H12	109.023
H10	C2	H12	108.418

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

using model chemistry: B1B95/6-311G*

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	-0.810
2	C	-0.639
3	C	-0.274
4	C	0.490
5	O	-0.496
6	O	-0.337
7	H	0.343
8	H	0.351
9	H	0.256
10	H	0.219
11	H	0.260
12	H	0.216
13	H	0.421

	x	y	z	Total
	4.899	2.245	0.329	5.399
CHELPG
AIM
ESP

	x	y	z
x	7.104	0.162	0.080
y	0.162	7.625	-0.032
z	0.080	-0.032	5.430

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B1B95/6-311G*

States and conformations

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