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	hartrees
Energy at 0K	-323.381316
Energy at 298.15K	-323.390870
HF Energy	-323.381316
Nuclear repulsion energy	250.696587

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3628	3448	7.94
2	A	3531	3356	0.77
3	A	3412	3242	283.99
4	A	3189	3030	4.92
5	A	3152	2996	23.96
6	A	3081	2928	18.00
7	A	3075	2922	8.19
8	A	1911	1816	285.71
9	A	1701	1617	40.57
10	A	1525	1449	22.42
11	A	1516	1441	3.99
12	A	1485	1411	439.72
13	A	1430	1359	13.90
14	A	1411	1341	3.46
15	A	1338	1272	10.47
16	A	1273	1210	12.72
17	A	1242	1180	7.61
18	A	1177	1119	9.05
19	A	1122	1067	45.32
20	A	1032	980	1.32
21	A	959	911	62.21
22	A	924	878	61.77
23	A	893	849	115.41
24	A	821	780	8.17
25	A	745	708	8.49
26	A	573	544	4.93
27	A	539	512	0.99
28	A	413	392	5.74
29	A	372	354	18.26
30	A	312	296	17.10
31	A	277	263	13.29
32	A	227	216	0.33
33	A	79	75	1.32

Atom	x (Å)	y (Å)	z (Å)
N1	1.068	1.342	-0.031
C2	1.454	-1.153	-0.201
C3	0.644	-0.001	0.375
C4	-0.854	-0.160	0.053
O5	-1.474	1.000	-0.155
O6	-1.411	-1.229	0.027
H7	1.413	1.328	-0.988
H8	1.824	1.686	0.551
H9	1.016	-2.107	0.101
H10	1.449	-1.118	-1.297
H11	0.700	-0.035	1.472
H12	2.493	-1.110	0.142
H13	-0.752	1.675	-0.103

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		2.5303	1.4664	2.4408	2.5678	3.5716	1.0175	1.0146	3.4520	2.7929	2.0719	2.8419	1.8509
C2	2.5303		1.5213	2.5253	3.6349	2.8748	2.6027	2.9600	1.0925	1.0967	2.1482	1.0949	3.5875
C3	1.4664	1.5213		1.5399	2.4019	2.4181	2.0537	2.0668	2.1557	2.1660	1.0985	2.1691	2.2328
C4	2.4408	2.5253	1.5399		1.3322	1.2053	2.9050	3.2905	2.7000	2.8360	2.1075	3.4804	1.8447
O5	2.5678	3.6349	2.4019	1.3322		2.2376	3.0230	3.4417	3.9903	3.7861	2.9060	4.5036	0.9900
O6	3.5716	2.8748	2.4181	1.2053	2.2376		3.9423	4.3855	2.5818	3.1530	2.8220	3.9072	2.9807
H7	1.0175	2.6027	2.0537	2.9050	3.0230	3.9423		1.6334	3.6250	2.4655	2.9016	2.8961	2.3643
H8	1.0146	2.9600	2.0668	3.2905	3.4417	4.3855	1.6334		3.9041	3.3796	2.2526	2.9045	2.6572
H9	3.4520	1.0925	2.1557	2.7000	3.9903	2.5818	3.6250	3.9041		1.7663	2.5038	1.7821	4.1797
H10	2.7929	1.0967	2.1660	2.8360	3.7861	3.1530	2.4655	3.3796	1.7663		3.0658	1.7781	3.7507
H11	2.0719	2.1482	1.0985	2.1075	2.9060	2.8220	2.9016	2.2526	2.5038	3.0658		2.4778	2.7409
H12	2.8419	1.0949	2.1691	3.4804	4.5036	3.9072	2.8961	2.9045	1.7821	1.7781	2.4778		4.2832
H13	1.8509	3.5875	2.2328	1.8447	0.9900	2.9807	2.3643	2.6572	4.1797	3.7507	2.7409	4.2832

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C2	115.738	N1	C3	C4	108.536
N1	C3	H11	106.879	C2	C3	C4	111.160
C2	C3	H11	109.102	C3	N1	H7	110.234
C3	N1	H8	111.529	C3	C2	H9	110.043
C3	C2	H10	110.608	C3	C2	H12	110.961
C3	C4	O5	113.300	C3	C4	O6	123.025
C4	C3	H11	104.783	C4	O5	H13	104.224
O5	C4	O6	123.650	H7	N1	H8	106.992
H9	C2	H10	107.572	H9	C2	H12	109.117
H10	C2	H12	108.454

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

using model chemistry: PBE1PBE/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	-0.810
2	C	-0.527
3	C	-0.154
4	C	0.632
5	O	-0.597
6	O	-0.470
7	H	0.344
8	H	0.348
9	H	0.219
10	H	0.178
11	H	0.214
12	H	0.172
13	H	0.452

	x	y	z	Total
	4.991	2.167	0.288	5.449
CHELPG
AIM
ESP

	x	y	z
x	6.726	0.288	0.111
y	0.288	7.181	-0.085
z	0.111	-0.085	5.088

<r²>	160.796
(<r²>)^1/2	12.681

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

using model chemistry: PBE1PBE/6-31G*

States and conformations

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