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	hartrees
Energy at 0K	-323.770137
Energy at 298.15K	-323.779640
HF Energy	-323.770137
Nuclear repulsion energy	250.749027

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3652	3488	11.55
2	A	3564	3404	44.58
3	A	3548	3388	247.61
4	A	3172	3030	5.57
5	A	3134	2993	25.10
6	A	3080	2942	9.95
7	A	3060	2922	15.26
8	A	1883	1799	337.48
9	A	1675	1600	43.46
10	A	1503	1436	18.61
11	A	1493	1426	2.94
12	A	1450	1384	405.18
13	A	1419	1355	12.60
14	A	1404	1341	4.42
15	A	1320	1261	5.90
16	A	1255	1198	17.80
17	A	1238	1183	13.65
18	A	1170	1117	11.23
19	A	1097	1048	42.94
20	A	1029	982	0.55
21	A	949	906	29.34
22	A	895	855	86.27
23	A	860	821	127.08
24	A	817	780	6.53
25	A	751	718	9.52
26	A	578	552	4.57
27	A	540	516	1.35
28	A	417	398	4.98
29	A	369	352	13.16
30	A	298	284	15.07
31	A	280	267	12.57
32	A	206	197	0.27
33	A	58	56	0.81

Atom	x (Å)	y (Å)	z (Å)
N1	1.092	1.325	0.024
C2	1.431	-1.170	-0.252
C3	0.647	-0.029	0.382
C4	-0.859	-0.145	0.092
O5	-1.441	1.016	-0.207
O6	-1.449	-1.189	0.065
H7	1.388	1.360	-0.945
H8	1.877	1.618	0.588
H9	1.007	-2.129	0.041
H10	1.387	-1.105	-1.342
H11	0.720	-0.101	1.471
H12	2.477	-1.130	0.057
H13	-0.703	1.661	-0.234

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		2.5323	1.4689	2.4434	2.5621	3.5743	1.0137	1.0107	3.4544	2.8025	2.0654	2.8189	1.8449
C2	2.5323		1.5223	2.5318	3.6091	2.8975	2.6238	2.9456	1.0885	1.0928	2.1481	1.0911	3.5452
C3	1.4689	1.5223		1.5379	2.4077	2.4165	2.0589	2.0659	2.1577	2.1623	1.0939	2.1603	2.2490
C4	2.4434	2.5318	1.5379		1.3326	1.1992	2.8964	3.2927	2.7235	2.8316	2.0965	3.4781	1.8417
O5	2.5621	3.6091	2.4077	1.3326		2.2211	2.9438	3.4650	3.9926	3.7124	2.9547	4.4748	0.9801
O6	3.5743	2.8975	2.4165	1.1992	2.2211		3.9455	4.3837	2.6300	3.1669	2.8038	3.9263	2.9605
H7	1.0137	2.6238	2.0589	2.8964	2.9438	3.9455		1.6301	3.6457	2.4970	2.9018	2.8974	2.2293
H8	1.0107	2.9456	2.0659	3.2927	3.4650	4.3837	1.6301		3.8853	3.3733	2.2529	2.8629	2.7091
H9	3.4544	1.0885	2.1577	2.7235	3.9926	2.6300	3.6457	3.8853		1.7616	2.4976	1.7767	4.1668
H10	2.8025	1.0928	2.1623	2.8316	3.7124	3.1669	2.4970	3.3733	1.7616		3.0598	1.7733	3.6395
H11	2.0654	2.1481	1.0939	2.0965	2.9547	2.8038	2.9018	2.2529	2.4976	3.0598		2.4790	2.8350
H12	2.8189	1.0911	2.1603	3.4781	4.4748	3.9263	2.8974	2.8629	1.7767	1.7733	2.4790		4.2415
H13	1.8449	3.5452	2.2490	1.8417	0.9801	2.9605	2.2293	2.7091	4.1668	3.6395	2.8350	4.2415

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C2	115.669	N1	C3	C4	108.688
N1	C3	H11	106.480	C2	C3	C4	111.647
C2	C3	H11	109.289	C3	N1	H7	110.725
C3	N1	H8	111.520	C3	C2	H9	110.368
C3	C2	H10	110.476	C3	C2	H12	110.418
C3	C4	O5	113.832	C3	C4	O6	123.511
C4	C3	H11	104.343	C4	O5	H13	104.532
O5	C4	O6	122.548	H7	N1	H8	107.264
H9	C2	H10	107.728	H9	C2	H12	109.202
H10	C2	H12	108.583

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

using model chemistry: wB97X-D/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	-0.537
2	C	-0.391
3	C	-0.099
4	C	0.247
5	O	-0.259
6	O	-0.330
7	H	0.235
8	H	0.241
9	H	0.166
10	H	0.122
11	H	0.171
12	H	0.129
13	H	0.303

	x	y	z	Total
	5.223	2.112	0.367	5.645
CHELPG
AIM
ESP

	x	y	z
x	7.694	0.216	0.083
y	0.216	8.062	-0.102
z	0.083	-0.102	5.928

<r²>	161.534
(<r²>)^1/2	12.710

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

using model chemistry: wB97X-D/TZVP

States and conformations

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