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	hartrees
Energy at 0K	-323.641236
Energy at 298.15K	-323.650803
Nuclear repulsion energy	250.897164

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3593	3454	7.69
2	A	3504	3368	0.76
3	A	3432	3299	310.19
4	A	3174	3051	4.48
5	A	3140	3018	22.45
6	A	3059	2940	24.27
7	A	3055	2937	3.58
8	A	1893	1819	295.86
9	A	1636	1572	30.78
10	A	1469	1412	102.27
11	A	1458	1402	6.27
12	A	1452	1396	324.69
13	A	1388	1334	12.06
14	A	1375	1321	3.74
15	A	1312	1261	10.48
16	A	1248	1200	12.62
17	A	1213	1166	7.84
18	A	1164	1119	10.68
19	A	1110	1067	37.46
20	A	1009	970	1.09
21	A	940	903	30.48
22	A	904	869	66.73
23	A	875	841	94.79
24	A	814	783	9.37
25	A	740	711	6.47
26	A	564	542	4.66
27	A	536	515	0.60
28	A	402	387	5.58
29	A	366	352	17.60
30	A	310	298	12.77
31	A	290	279	13.83
32	A	229	220	0.99
33	A	84	81	1.30

Atom	x (Å)	y (Å)	z (Å)
N1	1.055	1.353	-0.050
C2	1.461	-1.144	-0.180
C3	0.643	0.011	0.369
C4	-0.849	-0.167	0.051
O5	-1.490	0.988	-0.130
O6	-1.390	-1.241	0.005
H7	1.385	1.328	-1.015
H8	1.839	1.685	0.507
H9	1.011	-2.096	0.125
H10	1.472	-1.122	-1.281
H11	0.690	-0.007	1.471
H12	2.498	-1.102	0.179
H13	-0.769	1.662	-0.081

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		2.5332	1.4650	2.4381	2.5715	3.5649	1.0207	1.0175	3.4536	2.7955	2.0725	2.8572	1.8499
C2	2.5332		1.5181	2.5195	3.6411	2.8594	2.6099	2.9360	1.0964	1.1006	2.1477	1.0983	3.5858
C3	1.4650	1.5181		1.5362	2.3986	2.4153	2.0494	2.0624	2.1524	2.1661	1.1029	2.1716	2.2188
C4	2.4381	2.5195	1.5362		1.3329	1.2036	2.8915	3.2961	2.6814	2.8419	2.1000	3.4782	1.8350
O5	2.5715	3.6411	2.3986	1.3329		2.2354	3.0268	3.4598	3.9791	3.8146	2.8817	4.5132	0.9876
O6	3.5649	2.8594	2.4153	1.2036	2.2354		3.9165	4.3867	2.5523	3.1405	2.8279	3.8951	2.9697
H7	1.0207	2.6099	2.0494	2.8915	3.0268	3.9165		1.6281	3.6277	2.4654	2.9060	2.9273	2.3715
H8	1.0175	2.9360	2.0624	3.2961	3.4598	4.3867	1.6281		3.8895	3.3482	2.2617	2.8830	2.6735
H9	3.4536	1.0964	2.1524	2.6814	3.9791	2.5523	3.6277	3.8895		1.7714	2.5049	1.7893	4.1634
H10	2.7955	1.1006	2.1661	2.8419	3.8146	3.1405	2.4654	3.3482	1.7714		3.0699	1.7845	3.7701
H11	2.0725	2.1477	1.1029	2.1000	2.8817	2.8279	2.9060	2.2617	2.5049	3.0699		2.4771	2.7061
H12	2.8572	1.0983	2.1716	3.4782	4.5132	3.8951	2.9273	2.8830	1.7893	1.7845	2.4771		4.2875
H13	1.8499	3.5858	2.2188	1.8350	0.9876	2.9697	2.3715	2.6735	4.1634	3.7701	2.7061	4.2875

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C2	116.237	N1	C3	C4	108.634
N1	C3	H11	106.777	C2	C3	C4	111.161
C2	C3	H11	109.025	C3	N1	H7	109.777
C3	N1	H8	111.076	C3	C2	H9	109.772
C3	C2	H10	110.603	C3	C2	H12	111.183
C3	C4	O5	113.253	C3	C4	O6	123.206
C4	C3	H11	104.248	C4	O5	H13	103.516
O5	C4	O6	123.514	H7	N1	H8	106.025
H9	C2	H10	107.473	H9	C2	H12	109.232
H10	C2	H12	108.488

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

using model chemistry: B1B95/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	-0.198
2	C	0.005
3	C	-0.152
4	C	0.206
5	O	-0.163
6	O	-0.242
7	H	0.101
8	H	0.103
9	H	0.060
10	H	0.034
11	H	0.067
12	H	0.024
13	H	0.155

	x	y	z	Total
	4.683	2.198	0.263	5.180
CHELPG
AIM
ESP

	x	y	z
x	7.032	0.178	0.083
y	0.178	7.452	-0.044
z	0.083	-0.044	5.301

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B1B95/cc-pVDZ

States and conformations

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