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	hartrees
Energy at 0K	-323.657151
Energy at 298.15K	-323.666516
Nuclear repulsion energy	247.074297

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3422	3427	1.83
2	A	3341	3346	0.92
3	A	3182	3187	286.51
4	A	3054	3058	7.21
5	A	3020	3024	30.20
6	A	2954	2959	27.20
7	A	2948	2952	6.04
8	A	1778	1780	251.50
9	A	1593	1595	20.10
10	A	1430	1432	13.36
11	A	1420	1422	6.50
12	A	1407	1409	328.39
13	A	1347	1350	8.63
14	A	1336	1338	5.03
15	A	1267	1269	5.04
16	A	1180	1182	8.53
17	A	1162	1164	20.79
18	A	1098	1099	6.98
19	A	1053	1055	50.69
20	A	983	984	1.85
21	A	918	920	60.61
22	A	885	887	46.67
23	A	839	840	64.77
24	A	767	768	6.29
25	A	703	705	4.94
26	A	542	543	3.24
27	A	509	509	0.26
28	A	397	398	4.76
29	A	357	357	18.77
30	A	302	302	13.68
31	A	267	268	11.94
32	A	219	219	0.30
33	A	82	83	1.18

Atom	x (Å)	y (Å)	z (Å)
N1	1.063	1.375	-0.040
C2	1.493	-1.157	-0.193
C3	0.654	0.001	0.377
C4	-0.864	-0.175	0.054
O5	-1.506	1.007	-0.142
O6	-1.424	-1.257	0.014
H7	1.398	1.353	-1.017
H8	1.863	1.703	0.520
H9	1.059	-2.126	0.120
H10	1.491	-1.134	-1.303
H11	0.713	-0.021	1.488
H12	2.543	-1.099	0.158
H13	-0.762	1.681	-0.087

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		2.5724	1.4932	2.4745	2.5976	3.6219	1.0327	1.0297	3.5042	2.8415	2.0992	2.8897	1.8510
C2	2.5724		1.5390	2.5649	3.6983	2.9258	2.6431	2.9703	1.1064	1.1108	2.1730	1.1086	3.6258
C3	1.4932	1.5390		1.5617	2.4389	2.4563	2.0794	2.0927	2.1802	2.1940	1.1125	2.1969	2.2456
C4	2.4745	2.5649	1.5617		1.3591	1.2198	2.9313	3.3434	2.7405	2.8824	2.1369	3.5314	1.8639
O5	2.5976	3.6983	2.4389	1.3591		2.2713	3.0522	3.5034	4.0578	3.8623	2.9391	4.5739	1.0058
O6	3.6219	2.9258	2.4563	1.2198	2.2713		3.9795	4.4525	2.6332	3.2015	2.8753	3.9726	3.0139
H7	1.0327	2.6431	2.0794	2.9313	3.0522	3.9795		1.6430	3.6750	2.5050	2.9378	2.9504	2.3736
H8	1.0297	2.9703	2.0927	3.3434	3.5034	4.4525	1.6430		3.9325	3.3926	2.2879	2.9062	2.6940
H9	3.5042	1.1064	2.1802	2.7405	4.0578	2.6332	3.6750	3.9325		1.7874	2.5339	1.8040	4.2251
H10	2.8415	1.1108	2.1940	2.8824	3.8623	3.2015	2.5050	3.3926	1.7874		3.1040	1.8007	3.8052
H11	2.0992	2.1730	1.1125	2.1369	2.9391	2.8753	2.9378	2.2879	2.5339	3.1040		2.5058	2.7484
H12	2.8897	1.1086	2.1969	3.5314	4.5739	3.9726	2.9504	2.9062	1.8040	1.8007	2.5058		4.3255
H13	1.8510	3.6258	2.2456	1.8639	1.0058	3.0139	2.3736	2.6940	4.2251	3.8052	2.7484	4.3255

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C2	116.059	N1	C3	C4	108.175
N1	C3	H11	106.427	C2	C3	C4	111.616
C2	C3	H11	109.020	C3	N1	H7	109.470
C3	N1	H8	110.757	C3	C2	H9	109.923
C3	C2	H10	110.746	C3	C2	H12	111.104
C3	C4	O5	113.043	C3	C4	O6	123.566
C4	C3	H11	104.839	C4	O5	H13	103.002
O5	C4	O6	123.366	H7	N1	H8	105.615
H9	C2	H10	107.448	H9	C2	H12	109.070
H10	C2	H12	108.455

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

using model chemistry: BLYP/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	-0.133
2	C	0.064
3	C	-0.086
4	C	0.131
5	O	-0.130
6	O	-0.201
7	H	0.079
8	H	0.080
9	H	0.031
10	H	0.010
11	H	0.030
12	H	-0.004
13	H	0.128

	x	y	z	Total
	4.575	2.108	0.235	5.043
CHELPG
AIM
ESP

	x	y	z
x	7.565	0.173	0.110
y	0.173	7.925	-0.072
z	0.110	-0.072	5.514

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: BLYP/cc-pVDZ

States and conformations

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