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	hartrees
Energy at 0K	-323.621002
Energy at 298.15K	-323.630520
Nuclear repulsion energy	250.114917

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3606	3449	6.64
2	A	3510	3358	0.57
3	A	3375	3229	282.52
4	A	3172	3035	5.88
5	A	3135	2999	26.68
6	A	3066	2934	21.18
7	A	3061	2929	7.61
8	A	1891	1809	280.56
9	A	1696	1623	38.36
10	A	1523	1457	16.32
11	A	1514	1449	3.92
12	A	1474	1410	436.81
13	A	1427	1365	11.09
14	A	1406	1345	4.55
15	A	1332	1274	9.66
16	A	1259	1205	13.28
17	A	1234	1181	8.62
18	A	1166	1115	9.09
19	A	1111	1063	47.17
20	A	1028	984	1.42
21	A	955	913	66.83
22	A	920	880	62.28
23	A	886	847	108.85
24	A	812	777	7.88
25	A	739	707	8.20
26	A	568	544	4.74
27	A	533	510	0.93
28	A	410	393	5.57
29	A	369	353	17.87
30	A	312	298	17.17
31	A	274	263	13.13
32	A	225	216	0.29
33	A	77	74	1.27

Atom	x (Å)	y (Å)	z (Å)
N1	1.071	1.345	-0.028
C2	1.459	-1.156	-0.204
C3	0.645	-0.004	0.375
C4	-0.857	-0.161	0.053
O5	-1.476	1.004	-0.159
O6	-1.419	-1.230	0.031
H7	1.424	1.334	-0.983
H8	1.821	1.691	0.562
H9	1.025	-2.112	0.099
H10	1.453	-1.122	-1.301
H11	0.702	-0.041	1.472
H12	2.499	-1.110	0.138
H13	-0.749	1.677	-0.108

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		2.5363	1.4706	2.4473	2.5724	3.5814	1.0183	1.0155	3.4588	2.8016	2.0747	2.8450	1.8514
C2	2.5363		1.5247	2.5336	3.6439	2.8884	2.6086	2.9700	1.0927	1.0969	2.1504	1.0954	3.5929
C3	1.4706	1.5247		1.5439	2.4079	2.4245	2.0593	2.0716	2.1593	2.1704	1.0987	2.1719	2.2366
C4	2.4473	2.5336	1.5439		1.3361	1.2073	2.9169	3.2956	2.7110	2.8445	2.1113	3.4883	1.8485
O5	2.5724	3.6439	2.4079	1.3361		2.2423	3.0318	3.4440	4.0034	3.7944	2.9146	4.5115	0.9921
O6	3.5814	2.8884	2.4245	1.2073	2.2423		3.9595	4.3939	2.5992	3.1674	2.8257	3.9206	2.9862
H7	1.0183	2.6086	2.0593	2.9169	3.0318	3.9595		1.6351	3.6332	2.4762	2.9045	2.8961	2.3670
H8	1.0155	2.9700	2.0716	3.2956	3.4440	4.3939	1.6351		3.9124	3.3936	2.2535	2.9132	2.6559
H9	3.4588	1.0927	2.1593	2.7110	4.0034	2.5992	3.6332	3.9124		1.7667	2.5054	1.7817	4.1887
H10	2.8016	1.0969	2.1704	2.8445	3.7944	3.1674	2.4762	3.3936	1.7667		3.0689	1.7785	3.7557
H11	2.0747	2.1504	1.0987	2.1113	2.9146	2.8257	2.9045	2.2535	2.5054	3.0689		2.4800	2.7482
H12	2.8450	1.0954	2.1719	3.4883	4.5115	3.9206	2.8961	2.9132	1.7817	1.7785	2.4800		4.2869
H13	1.8514	3.5929	2.2366	1.8485	0.9921	2.9862	2.3670	2.6559	4.1887	3.7557	2.7482	4.2869

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C2	115.710	N1	C3	C4	108.527
N1	C3	H11	106.812	C2	C3	C4	111.307
C2	C3	H11	109.033	C3	N1	H7	110.348
C3	N1	H8	111.558	C3	C2	H9	110.080
C3	C2	H10	110.707	C3	C2	H12	110.916
C3	C4	O5	113.260	C3	C4	O6	123.116
C4	C3	H11	104.803	C4	O5	H13	104.140
O5	C4	O6	123.596	H7	N1	H8	107.020
H9	C2	H10	107.579	H9	C2	H12	109.035
H10	C2	H12	108.437

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

using model chemistry: B3PW91/6-31G*

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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Number	Element	Mulliken
1	N	-0.803
2	C	-0.517
3	C	-0.140
4	C	0.628
5	O	-0.593
6	O	-0.471
7	H	0.341
8	H	0.344
9	H	0.215
10	H	0.174
11	H	0.209
12	H	0.167
13	H	0.448

	x	y	z	Total
	5.013	2.156	0.289	5.464
CHELPG
AIM
ESP

	x	y	z
x	6.786	0.291	0.115
y	0.291	7.232	-0.091
z	0.115	-0.091	5.109

<r²>	162.470
(<r²>)^1/2	12.746

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

using model chemistry: B3PW91/6-31G*

States and conformations

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