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	hartrees
Energy at 0K	-282.775292
Energy at 298.15K	-282.782136
Nuclear repulsion energy	177.995498

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3549	3370	16.96
2	A'	3470	3295	0.51
3	A'	3097	2941	9.94
4	A'	1818	1727	180.60
5	A'	1747	1659	21.85
6	A'	1501	1425	26.99
7	A'	1410	1339	35.48
8	A'	1345	1277	1.55
9	A'	1153	1095	23.81
10	A'	1111	1055	224.11
11	A'	857	814	22.74
12	A'	751	713	297.23
13	A'	634	602	2.82
14	A'	461	438	39.53
15	A'	238	226	13.82
16	A"	3563	3384	1.89
17	A"	3139	2980	4.13
18	A"	1401	1331	0.50
19	A"	1221	1159	0.80
20	A"	930	884	5.45
21	A"	670	636	128.34
22	A"	516	490	52.96
23	A"	230	219	56.94
24	A"	69	65	9.97

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.542	0.000
O2	1.187	0.834	0.000
O3	-1.005	1.475	0.000
C4	-0.580	-0.859	0.000
N5	0.433	-1.905	0.000
H6	-0.603	2.383	0.000
H7	-1.228	-0.958	0.877
H8	-1.228	-0.958	-0.877
H9	1.024	-1.852	0.831
H10	1.024	-1.852	-0.831

	C1	O2	O3	C4	N5	H6	H7	H8	H9	H10
C1		1.2223	1.3715	1.5161	2.4852	1.9376	2.1277	2.1277	2.7330	2.7330
O2	1.2223		2.2838	2.4467	2.8409	2.3675	3.1323	3.1323	2.8161	2.8161
O3	1.3715	2.2838		2.3726	3.6736	0.9931	2.5964	2.5964	3.9845	3.9845
C4	1.5161	2.4467	2.3726		1.4561	3.2424	1.0948	1.0948	2.0609	2.0609
N5	2.4852	2.8409	3.6736	1.4561		4.4120	2.1031	2.1031	1.0208	1.0208
H6	1.9376	2.3675	0.9931	3.2424	4.4120		3.5110	3.5110	4.6124	4.6124
H7	2.1277	3.1323	2.5964	1.0948	2.1031	3.5110		1.7537	2.4226	2.9636
H8	2.1277	3.1323	2.5964	1.0948	2.1031	3.5110	1.7537		2.9636	2.4226
H9	2.7330	2.8161	3.9845	2.0609	1.0208	4.6124	2.4226	2.9636		1.6617
H10	2.7330	2.8161	3.9845	2.0609	1.0208	4.6124	2.9636	2.4226	1.6617

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O3	H6	109.006	C1	C4	N5	113.459
C1	C4	H7	108.077	C1	C4	H8	108.077
O2	C1	O3	123.304	O2	C1	C4	126.291
O3	C1	C4	110.405	C4	N5	H9	111.402
C4	N5	H10	111.402	N5	C4	H7	110.261
N5	C4	H8	110.261	H7	C4	H8	106.429
H9	N5	H10	108.964

All results from a given calculation for H₂NCH₂COOH (Glycine)

using model chemistry: mPW1PW91/3-21G*

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	C	0.614
2	O	-0.497
3	O	-0.580
4	C	-0.370
5	N	-0.681
6	H	0.380
7	H	0.271
8	H	0.271
9	H	0.295
10	H	0.295

	x	y	z	Total
	-0.495	1.167	0.000	1.268
CHELPG
AIM
ESP

	x	y	z
x	4.843	-0.416	0.000
y	-0.416	4.871	0.000
z	0.000	0.000	3.177

<r²>	118.278
(<r²>)^1/2	10.876

All results from a given calculation for H2NCH2COOH (Glycine)

using model chemistry: mPW1PW91/3-21G*

States and conformations

All results from a given calculation for H₂NCH₂COOH (Glycine)