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	hartrees
Energy at 0K	-323.693164
Energy at 298.15K	-323.702753
Nuclear repulsion energy	250.767650

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3608	3458	9.20
2	A	3518	3372	0.64
3	A	3431	3288	328.40
4	A	3182	3049	4.18
5	A	3147	3016	21.77
6	A	3067	2939	19.03
7	A	3063	2935	8.53
8	A	1899	1820	305.55
9	A	1647	1578	32.38
10	A	1480	1418	192.81
11	A	1468	1407	236.50
12	A	1466	1405	6.10
13	A	1397	1339	14.26
14	A	1382	1325	3.16
15	A	1322	1266	7.83
16	A	1257	1205	15.32
17	A	1223	1172	8.15
18	A	1169	1120	10.96
19	A	1114	1068	40.11
20	A	1017	975	1.54
21	A	944	905	42.59
22	A	917	879	49.67
23	A	888	851	102.04
24	A	820	785	8.41
25	A	747	716	6.58
26	A	572	548	4.09
27	A	540	517	0.72
28	A	410	393	5.22
29	A	371	355	18.81
30	A	314	300	13.82
31	A	277	265	13.48
32	A	225	216	0.28
33	A	84	80	1.24

Atom	x (Å)	y (Å)	z (Å)
N1	1.055	1.350	-0.040
C2	1.464	-1.146	-0.189
C3	0.643	0.004	0.370
C4	-0.853	-0.166	0.051
O5	-1.482	0.993	-0.141
O6	-1.402	-1.236	0.015
H7	1.399	1.332	-1.001
H8	1.826	1.689	0.530
H9	1.026	-2.103	0.118
H10	1.469	-1.122	-1.290
H11	0.690	-0.023	1.472
H12	2.504	-1.096	0.164
H13	-0.754	1.660	-0.094

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		2.5338	1.4663	2.4385	2.5636	3.5678	1.0205	1.0174	3.4570	2.8009	2.0749	2.8509	1.8361
C2	2.5338		1.5200	2.5271	3.6405	2.8753	2.6079	2.9469	1.0969	1.1012	2.1491	1.0990	3.5781
C3	1.4663	1.5200		1.5381	2.3977	2.4176	2.0525	2.0653	2.1565	2.1693	1.1036	2.1723	2.2151
C4	2.4385	2.5271	1.5381		1.3321	1.2034	2.9014	3.2934	2.6989	2.8464	2.1022	3.4850	1.8343
O5	2.5636	3.6405	2.3977	1.3321		2.2352	3.0249	3.4462	3.9918	3.8074	2.8895	4.5101	0.9884
O6	3.5678	2.8753	2.4176	1.2034	2.2352		3.9330	4.3867	2.5800	3.1555	2.8237	3.9116	2.9695
H7	1.0205	2.6079	2.0525	2.9014	3.0249	3.9330		1.6295	3.6316	2.4716	2.9072	2.9111	2.3589
H8	1.0174	2.9469	2.0653	3.2934	3.4462	4.3867	1.6295		3.8974	3.3679	2.2600	2.8900	2.6547
H9	3.4570	1.0969	2.1565	2.6989	3.9918	2.5800	3.6316	3.8974		1.7725	2.5043	1.7892	4.1679
H10	2.8009	1.1012	2.1693	2.8464	3.8074	3.1555	2.4716	3.3679	1.7725		3.0728	1.7851	3.7565
H11	2.0749	2.1491	1.1036	2.1022	2.8895	2.8237	2.9072	2.2600	2.5043	3.0728		2.4803	2.7147
H12	2.8509	1.0990	2.1723	3.4850	4.5101	3.9116	2.9111	2.8900	1.7892	1.7851	2.4803		4.2753
H13	1.8361	3.5781	2.2151	1.8343	0.9884	2.9695	2.3589	2.6547	4.1679	3.7565	2.7147	4.2753

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C2	116.082	N1	C3	C4	108.489
N1	C3	H11	106.841	C2	C3	C4	111.455
C2	C3	H11	108.971	C3	N1	H7	109.951
C3	N1	H8	111.230	C3	C2	H9	109.931
C3	C2	H10	110.692	C3	C2	H12	111.059
C3	C4	O5	113.113	C3	C4	O6	123.273
C4	C3	H11	104.250	C4	O5	H13	103.466
O5	C4	O6	123.587	H7	N1	H8	106.187
H9	C2	H10	107.485	H9	C2	H12	109.129
H10	C2	H12	108.455

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

using model chemistry: mPW1PW91/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	-0.218
2	C	-0.032
3	C	-0.156
4	C	0.228
5	O	-0.174
6	O	-0.255
7	H	0.107
8	H	0.109
9	H	0.072
10	H	0.046
11	H	0.078
12	H	0.037
13	H	0.158

	x	y	z	Total
	4.783	2.200	0.269	5.271
CHELPG
AIM
ESP

	x	y	z
x	6.987	0.192	0.082
y	0.192	7.399	-0.052
z	0.082	-0.052	5.269

<r²>	161.529
(<r²>)^1/2	12.709

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

using model chemistry: mPW1PW91/cc-pVDZ

States and conformations

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