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	hartrees
Energy at 0K	-323.393523
Energy at 298.15K	-323.402956
Nuclear repulsion energy	248.569873

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3469	3449	4.93
2	A	3381	3361	0.26
3	A	3122	3104	357.57
4	A	3083	3065	1.08
5	A	3052	3034	22.71
6	A	2973	2956	25.63
7	A	2969	2952	2.24
8	A	1808	1797	271.79
9	A	1584	1575	27.24
10	A	1431	1423	348.91
11	A	1419	1411	13.03
12	A	1410	1401	3.60
13	A	1337	1330	18.76
14	A	1325	1317	0.69
15	A	1261	1254	2.82
16	A	1199	1192	19.78
17	A	1170	1163	8.72
18	A	1118	1111	9.36
19	A	1069	1062	38.02
20	A	981	975	5.26
21	A	938	932	57.99
22	A	902	897	29.73
23	A	855	850	79.72
24	A	780	775	5.54
25	A	712	708	3.91
26	A	555	551	2.45
27	A	514	511	0.31
28	A	398	395	5.99
29	A	364	362	20.78
30	A	310	308	13.76
31	A	267	265	11.60
32	A	222	221	0.33
33	A	86	85	1.21

Atom	x (Å)	y (Å)	z (Å)
N1	1.068	1.353	-0.030
C2	1.465	-1.166	-0.200
C3	0.649	-0.008	0.375
C4	-0.862	-0.162	0.053
O5	-1.471	1.023	-0.155
O6	-1.437	-1.235	0.025
H7	1.428	1.327	-0.997
H8	1.847	1.689	0.550
H9	0.998	-2.128	0.086
H10	1.478	-1.122	-1.310
H11	0.703	-0.043	1.487
H12	2.511	-1.145	0.164
H13	-0.695	1.668	-0.100

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		2.5555	1.4809	2.4548	2.5631	3.6021	1.0315	1.0282	3.4833	2.8160	2.0933	2.8916	1.7925
C2	2.5555		1.5283	2.5467	3.6620	2.9107	2.6174	2.9763	1.1065	1.1107	2.1649	1.1081	3.5648
C3	1.4809	1.5283		1.5530	2.4167	2.4452	2.0671	2.0848	2.1672	2.1833	1.1130	2.1913	2.2013
C4	2.4548	2.5467	1.5530		1.3482	1.2180	2.9265	3.3185	2.7068	2.8731	2.1259	3.5150	1.8441
O5	2.5631	3.6620	2.4167	1.3482		2.2658	3.0342	3.4570	4.0102	3.8249	2.9252	4.5450	1.0104
O6	3.6021	2.9107	2.4452	1.2180	2.2658		3.9772	4.4284	2.5940	3.2077	2.8526	3.9508	2.9995
H7	1.0315	2.6174	2.0671	2.9265	3.0342	3.9772		1.6426	3.6459	2.4694	2.9271	2.9383	2.3301
H8	1.0282	2.9763	2.0848	3.3185	3.4570	4.4284	1.6426		3.9372	3.3905	2.2768	2.9362	2.6246
H9	3.4833	1.1065	2.1672	2.7068	4.0102	2.5940	3.6459	3.9372		1.7862	2.5291	1.8051	4.1608
H10	2.8160	1.1107	2.1833	2.8731	3.8249	3.2077	2.4694	3.3905	1.7862		3.0960	1.8005	3.7377
H11	2.0933	2.1649	1.1130	2.1259	2.9252	2.8526	2.9271	2.2768	2.5291	3.0960		2.4961	2.7206
H12	2.8916	1.1081	2.1913	3.5150	4.5450	3.9508	2.9383	2.9362	1.8051	1.8005	2.4961		4.2738
H13	1.7925	3.5648	2.2013	1.8441	1.0104	2.9995	2.3301	2.6246	4.1608	3.7377	2.7206	4.2738

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C2	116.245	N1	C3	C4	107.998
N1	C3	H11	106.747	C2	C3	C4	111.478
C2	C3	H11	109.080	C3	N1	H7	109.418
C3	N1	H8	111.091	C3	C2	H9	109.639
C3	C2	H10	110.650	C3	C2	H12	111.443
C3	C4	O5	112.625	C3	C4	O6	123.429
C4	C3	H11	104.559	C4	O5	H13	101.905
O5	C4	O6	123.923	H7	N1	H8	105.781
H9	C2	H10	107.336	H9	C2	H12	109.188
H10	C2	H12	108.481

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

using model chemistry: PBEPBE/cc-pVDZ

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	-0.164
2	C	-0.007
3	C	-0.146
4	C	0.156
5	O	-0.140
6	O	-0.214
7	H	0.096
8	H	0.098
9	H	0.058
10	H	0.036
11	H	0.063
12	H	0.025
13	H	0.141

	x	y	z	Total
	4.724	2.101	0.247	5.176
CHELPG
AIM
ESP

	x	y	z
x	7.502	0.178	0.100
y	0.178	7.839	-0.073
z	0.100	-0.073	5.486

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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