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	hartrees
Energy at 0K	-323.740095
Energy at 298.15K	-323.749594
Nuclear repulsion energy	251.422809

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3621	3466	9.85
2	A	3532	3380	0.40
3	A	3475	3326	281.11
4	A	3155	3020	5.64
5	A	3122	2988	24.67
6	A	3059	2928	14.70
7	A	3049	2918	10.67
8	A	1871	1790	308.92
9	A	1652	1582	33.04
10	A	1495	1430	15.72
11	A	1486	1422	2.08
12	A	1428	1367	410.88
13	A	1402	1342	6.25
14	A	1385	1326	4.77
15	A	1309	1253	10.13
16	A	1243	1189	14.77
17	A	1220	1168	7.53
18	A	1158	1108	9.24
19	A	1096	1049	38.53
20	A	1015	971	0.48
21	A	941	900	25.49
22	A	889	851	69.01
23	A	857	820	108.12
24	A	811	777	6.30
25	A	741	709	7.42
26	A	567	543	3.79
27	A	532	509	1.18
28	A	398	381	5.16
29	A	357	342	12.93
30	A	288	276	10.46
31	A	285	273	16.77
32	A	230	220	0.95
33	A	70	67	0.94

Atom	x (Å)	y (Å)	z (Å)
N1	1.103	1.318	-0.010
C2	1.424	-1.170	-0.222
C3	0.640	-0.016	0.373
C4	-0.855	-0.147	0.055
O5	-1.453	1.018	-0.183
O6	-1.433	-1.196	0.055
H7	1.500	1.305	-0.940
H8	1.816	1.661	0.616
H9	0.960	-2.115	0.049
H10	1.432	-1.104	-1.310
H11	0.689	-0.075	1.462
H12	2.453	-1.161	0.132
H13	-0.728	1.677	-0.145

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		2.5178	1.4632	2.4463	2.5797	3.5722	1.0113	1.0085	3.4366	2.7686	2.0691	2.8267	1.8707
C2	2.5178		1.5168	2.5131	3.6145	2.8704	2.5784	2.9780	1.0864	1.0906	2.1388	1.0885	3.5696
C3	1.4632	1.5168		1.5337	2.3995	2.4067	2.0515	2.0623	2.1481	2.1551	1.0922	2.1583	2.2370
C4	2.4463	2.5131	1.5337		1.3307	1.1983	2.9398	3.2736	2.6775	2.8299	2.0906	3.4609	1.8392
O5	2.5797	3.6145	2.3995	1.3307		2.2269	3.0619	3.4263	3.9615	3.7543	2.9140	4.4839	0.9809
O6	3.5722	2.8704	2.4067	1.1983	2.2269		3.9811	4.3629	2.5640	3.1750	2.7825	3.8872	2.9654
H7	1.0113	2.5784	2.0515	2.9398	3.0619	3.9811		1.6271	3.6006	2.4380	2.8870	2.8532	2.3945
H8	1.0085	2.9780	2.0623	3.2736	3.4263	4.3629	1.6271		3.9125	3.3910	2.2362	2.9330	2.6553
H9	3.4366	1.0864	2.1481	2.6775	3.9615	2.5640	3.6006	3.9125		1.7582	2.4964	1.7731	4.1554
H10	2.7686	1.0906	2.1551	2.8299	3.7543	3.1750	2.4380	3.3910	1.7582		3.0491	1.7681	3.7090
H11	2.0691	2.1388	1.0922	2.0906	2.9140	2.7825	2.8870	2.2362	2.4964	3.0491		2.4618	2.7679
H12	2.8267	1.0885	2.1583	3.4609	4.4839	3.8872	2.8532	2.9330	1.7731	1.7681	2.4618		4.2721
H13	1.8707	3.5696	2.2370	1.8392	0.9809	2.9654	2.3945	2.6553	4.1554	3.7090	2.7679	4.2721

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C2	115.309	N1	C3	C4	109.405
N1	C3	H11	107.243	C2	C3	C4	110.936
C2	C3	H11	109.039	C3	N1	H7	110.674
C3	N1	H8	111.782	C3	C2	H9	110.114
C3	C2	H10	110.421	C3	C2	H12	110.804
C3	C4	O5	113.601	C3	C4	O6	123.036
C4	C3	H11	104.264	C4	O5	H13	104.412
O5	C4	O6	123.336	H7	N1	H8	107.329
H9	C2	H10	107.728	H9	C2	H12	109.229
H10	C2	H12	108.471

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

using model chemistry: B1B95/cc-pVTZ

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	-0.356
2	C	-0.348
3	C	-0.090
4	C	0.283
5	O	-0.232
6	O	-0.303
7	H	0.160
8	H	0.163
9	H	0.139
10	H	0.114
11	H	0.140
12	H	0.114
13	H	0.217

	x	y	z	Total
	4.843	2.094	0.312	5.286
CHELPG
AIM
ESP

	x	y	z
x	7.889	0.165	0.065
y	0.165	8.178	-0.063
z	0.065	-0.063	5.954

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B1B95/cc-pVTZ

States and conformations

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