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	hartrees
Energy at 0K	-323.721959
Energy at 298.15K	-323.731417
Nuclear repulsion energy	250.514569

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3638	3487	12.70
2	A	3544	3397	0.43
3	A	3452	3308	313.33
4	A	3176	3044	5.64
5	A	3142	3011	24.04
6	A	3079	2950	10.31
7	A	3060	2932	15.10
8	A	1862	1784	337.14
9	A	1649	1581	33.69
10	A	1479	1417	26.92
11	A	1471	1409	2.91
12	A	1443	1383	377.82
13	A	1394	1336	14.73
14	A	1379	1322	3.45
15	A	1306	1252	8.12
16	A	1248	1196	20.54
17	A	1222	1171	7.46
18	A	1165	1116	10.09
19	A	1095	1049	36.18
20	A	1016	973	0.53
21	A	941	902	26.77
22	A	912	874	61.18
23	A	864	828	108.77
24	A	815	781	5.22
25	A	742	711	7.20
26	A	576	552	2.97
27	A	534	512	1.76
28	A	405	388	4.29
29	A	354	339	11.97
30	A	280	268	13.06
31	A	269	257	16.59
32	A	223	214	0.22
33	A	58	56	0.96

Atom	x (Å)	y (Å)	z (Å)
N1	1.117	1.308	0.015
C2	1.418	-1.183	-0.247
C3	0.640	-0.033	0.376
C4	-0.860	-0.138	0.057
O5	-1.432	1.036	-0.218
O6	-1.468	-1.178	0.084
H7	1.576	1.300	-0.890
H8	1.783	1.668	0.687
H9	0.958	-2.139	0.021
H10	1.411	-1.103	-1.343
H11	0.692	-0.118	1.471
H12	2.459	-1.176	0.097
H13	-0.687	1.680	-0.186

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		2.5227	1.4676	2.4489	2.5734	3.5864	1.0152	1.0127	3.4507	2.7823	2.0818	2.8241	1.8524
C2	2.5227		1.5221	2.5244	3.6117	2.9042	2.5699	3.0222	1.0943	1.0985	2.1486	1.0966	3.5538
C3	1.4676	1.5221		1.5372	2.4057	2.4167	2.0629	2.0720	2.1599	2.1666	1.0998	2.1661	2.2380
C4	2.4489	2.5244	1.5372		1.3341	1.2052	2.9832	3.2618	2.7041	2.8369	2.0994	3.4774	1.8416
O5	2.5734	3.6117	2.4057	1.3341		2.2346	3.0939	3.3989	3.9811	3.7312	2.9483	4.4863	0.9851
O6	3.5864	2.9042	2.4167	1.2052	2.2346		4.0442	4.3621	2.6098	3.2136	2.7771	3.9265	2.9747
H7	1.0152	2.5699	2.0629	2.9832	3.0939	4.0442		1.6328	3.6113	2.4507	2.8930	2.8074	2.4009
H8	1.0127	3.0222	2.0720	3.2618	3.3989	4.3621	1.6328		3.9518	3.4547	2.2344	2.9816	2.6195
H9	3.4507	1.0943	2.1599	2.7041	3.9811	2.6098	3.6113	3.9518		1.7719	2.5023	1.7852	4.1633
H10	2.7823	1.0985	2.1666	2.8369	3.7312	3.2136	2.4507	3.4547	1.7719		3.0673	1.7820	3.6720
H11	2.0818	2.1486	1.0998	2.0994	2.9483	2.7771	2.8930	2.2344	2.5023	3.0673		2.4764	2.8065
H12	2.8241	1.0966	2.1661	3.4774	4.4863	3.9265	2.8074	2.9816	1.7852	1.7820	2.4764		4.2579
H13	1.8524	3.5538	2.2380	1.8416	0.9851	2.9747	2.4009	2.6195	4.1633	3.6720	2.8065	4.2579

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C2	115.075	N1	C3	C4	109.154
N1	C3	H11	107.490	C2	C3	C4	111.209
C2	C3	H11	108.999	C3	N1	H7	111.066
C3	N1	H8	112.004	C3	C2	H9	110.212
C3	C2	H10	110.492	C3	C2	H12	110.570
C3	C4	O5	113.643	C3	C4	O6	123.130
C4	C3	H11	104.297	C4	O5	H13	104.123
O5	C4	O6	123.205	H7	N1	H8	107.254
H9	C2	H10	107.813	H9	C2	H12	109.143
H10	C2	H12	108.544

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

using model chemistry: mPW1PW91/aug-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	-0.347
2	C	0.712
3	C	-0.111
4	C	0.848
5	O	-0.480
6	O	-0.589
7	H	0.062
8	H	0.049
9	H	-0.115
10	H	-0.074
11	H	-0.083
12	H	-0.108
13	H	0.236

	x	y	z	Total
	5.117	2.025	0.359	5.515
CHELPG
AIM
ESP

	x	y	z
x	8.657	0.188	0.061
y	0.188	8.855	-0.087
z	0.061	-0.087	6.503

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

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