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	hartrees
Energy at 0K	-62.958281
Energy at 298.15K	-62.967650
Nuclear repulsion energy	139.275665

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3650	3494	10.44
2	A	3550	3398	0.85
3	A	3444	3296	324.06
4	A	3186	3050	11.15
5	A	3157	3022	39.34
6	A	3102	2969	13.00
7	A	3077	2946	21.22
8	A	1883	1802	331.77
9	A	1675	1604	45.80
10	A	1491	1427	25.82
11	A	1481	1418	4.58
12	A	1448	1386	430.90
13	A	1401	1341	15.98
14	A	1377	1318	6.37
15	A	1306	1250	12.20
16	A	1246	1192	14.44
17	A	1213	1161	7.40
18	A	1160	1111	9.42
19	A	1098	1051	47.79
20	A	1005	962	1.92
21	A	937	897	77.01
22	A	915	876	51.48
23	A	887	849	115.64
24	A	808	773	7.04
25	A	726	695	7.34
26	A	560	536	4.70
27	A	522	500	1.06
28	A	390	373	5.65
29	A	349	334	14.00
30	A	302	289	17.19
31	A	251	240	12.60
32	A	220	211	0.20
33	A	71	68	1.35

Atom	x (Å)	y (Å)	z (Å)
N1	1.099	1.339	-0.020
C2	1.446	-1.182	-0.219
C3	0.651	-0.012	0.383
C4	-0.863	-0.151	0.056
O5	-1.464	1.030	-0.178
O6	-1.451	-1.217	0.046
H7	1.501	1.309	-0.959
H8	1.823	1.690	0.605
H9	0.991	-2.137	0.080
H10	1.431	-1.134	-1.321
H11	0.704	-0.065	1.483
H12	2.494	-1.160	0.120
H13	-0.721	1.686	-0.132

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		2.5522	1.4794	2.4649	2.5863	3.6113	1.0214	1.0187	3.4787	2.8140	2.0944	2.8649	1.8560
C2	2.5522		1.5368	2.5439	3.6552	2.9095	2.5987	3.0108	1.0991	1.1032	2.1668	1.1017	3.5951
C3	1.4794	1.5368		1.5558	2.4240	2.4467	2.0657	2.0778	2.1728	2.1840	1.1026	2.1865	2.2429
C4	2.4649	2.5439	1.5558		1.3452	1.2178	2.9579	3.3019	2.7169	2.8504	2.1214	3.5062	1.8514
O5	2.5863	3.6552	2.4240	1.3452		2.2584	3.0784	3.4424	4.0148	3.7904	2.9425	4.5329	0.9920
O6	3.6113	2.9095	2.4467	1.2178	2.2584		4.0130	4.4136	2.6094	3.1905	2.8351	3.9463	2.9985
H7	1.0214	2.5987	2.0657	2.9579	3.0784	4.0130		1.6414	3.6345	2.4708	2.9128	2.8709	2.4004
H8	1.0187	3.0108	2.0778	3.3019	3.4424	4.4136	1.6414		3.9508	3.4406	2.2584	2.9670	2.6482
H9	3.4787	1.0991	2.1728	2.7169	4.0148	2.6094	3.6345	3.9508		1.7773	2.5191	1.7935	4.1933
H10	2.8140	1.1032	2.1840	2.8504	3.7904	3.1905	2.4708	3.4406	1.7773		3.0878	1.7910	3.7409
H11	2.0944	2.1668	1.1026	2.1214	2.9425	2.8351	2.9128	2.2584	2.5191	3.0878		2.5022	2.7752
H12	2.8649	1.1017	2.1865	3.5062	4.5329	3.9463	2.8709	2.9670	1.7935	1.7910	2.5022		4.3004
H13	1.8560	3.5951	2.2429	1.8514	0.9920	2.9985	2.4004	2.6482	4.1933	3.7409	2.7752	4.3004

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C2	115.585	N1	C3	C4	108.577
N1	C3	H11	107.527	C2	C3	C4	110.688
C2	C3	H11	109.261	C3	N1	H7	110.037
C3	N1	H8	111.218	C3	C2	H9	109.923
C3	C2	H10	110.567	C3	C2	H12	110.857
C3	C4	O5	113.147	C3	C4	O6	123.344
C4	C3	H11	104.591	C4	O5	H13	103.742
O5	C4	O6	123.485	H7	N1	H8	107.142
H9	C2	H10	107.611	H9	C2	H12	109.164
H10	C2	H12	108.642

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

using model chemistry: B1B95/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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Number	Element	Mulliken
1	N	-0.625
2	C	-0.480
3	C	-0.009
4	C	-0.191
5	O	-0.287
6	O	-0.096
7	H	0.293
8	H	0.307
9	H	0.199
10	H	0.135
11	H	0.165
12	H	0.166
13	H	0.425

	x	y	z	Total
	5.381	2.157	0.357	5.808
CHELPG
AIM
ESP

	x	y	z
x	6.995	0.226	0.073
y	0.226	7.441	-0.032
z	0.073	-0.032	5.253

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B1B95/CEP-31G*

States and conformations

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