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	hartrees
Energy at 0K	-323.665966
Energy at 298.15K	-323.675466
Nuclear repulsion energy	243.938557

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3536	3411	4.98
2	A	3428	3307	344.17
3	A	3137	3026	19.39
4	A	3102	2993	3.66
5	A	3094	2984	26.54
6	A	3048	2940	18.23
7	A	3001	2894	73.11
8	A	1853	1787	396.76
9	A	1499	1446	17.81
10	A	1473	1421	6.93
11	A	1469	1417	25.74
12	A	1451	1400	16.83
13	A	1433	1383	54.91
14	A	1420	1370	300.29
15	A	1326	1279	9.74
16	A	1277	1232	3.69
17	A	1225	1182	17.94
18	A	1182	1140	35.52
19	A	1150	1109	19.94
20	A	1127	1087	10.84
21	A	1001	965	14.04
22	A	975	941	26.20
23	A	908	876	46.60
24	A	883	852	19.19
25	A	780	752	61.90
26	A	637	614	2.87
27	A	575	555	7.68
28	A	479	463	9.83
29	A	372	359	5.03
30	A	284	274	7.29
31	A	203	196	2.32
32	A	135	130	3.10
33	A	67	65	5.95

Atom	x (Å)	y (Å)	z (Å)
N1	1.204	0.239	-0.347
C2	2.512	-0.065	0.227
C3	0.156	-0.731	-0.041
C4	-1.217	-0.062	0.024
O5	-1.152	1.275	0.101
O6	-2.254	-0.677	0.034
H7	1.292	0.340	-1.354
H8	0.094	-1.580	-0.740
H9	2.913	-1.046	-0.083
H10	3.228	0.712	-0.068
H11	0.341	-1.153	0.957
H12	2.438	-0.055	1.323
H13	-0.187	1.475	0.053

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		1.4603	1.4604	2.4671	2.6122	3.5972	1.0163	2.1675	2.1553	2.0969	2.0940	2.0965	1.9026
C2	1.4603		2.4625	3.7338	3.9033	4.8085	2.0376	3.0126	1.1046	1.0972	2.5358	1.0981	3.1121
C3	1.4604	2.4625		1.5288	2.3991	2.4118	2.0399	1.1010	2.7755	3.3937	1.1000	2.7427	2.2345
C4	2.4671	3.7338	1.5288		1.3399	1.2061	2.8904	2.1464	4.2472	4.5120	2.1185	3.8780	1.8497
O5	2.6122	3.9033	2.3991	1.3399		2.2421	2.9943	3.2264	4.6851	4.4191	2.9760	4.0184	0.9871
O6	3.5972	4.8085	2.4118	1.2061	2.2421		3.9414	2.6315	5.1817	5.6556	2.7949	4.9048	2.9838
H7	1.0163	2.0376	2.0399	2.8904	2.9943	3.9414		2.3457	2.4832	2.3534	2.9118	2.9382	2.3353
H8	2.1675	3.0126	1.1010	2.1464	3.2264	2.6315	2.3457		2.9438	3.9404	1.7672	3.4745	3.1686
H9	2.1553	1.1046	2.7755	4.2472	4.6851	5.1817	2.4832	2.9438		1.7862	2.7773	1.7848	3.9984
H10	2.0969	1.0972	3.3937	4.5120	4.4191	5.6556	2.3534	3.9404	1.7862		3.5868	1.7738	3.5008
H11	2.0940	2.5358	1.1000	2.1185	2.9760	2.7949	2.9118	1.7672	2.7773	3.5868		2.3950	2.8291
H12	2.0965	1.0981	2.7427	3.8780	4.0184	4.9048	2.9382	3.4745	1.7848	1.7738	2.3950		3.2927
H13	1.9026	3.1121	2.2345	1.8497	0.9871	2.9838	2.3353	3.1686	3.9984	3.5008	2.8291	3.2927

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	H9	113.620	N1	C2	H10	109.330
N1	C2	H12	109.244	N1	C3	C4	111.223
N1	C3	H8	114.880	N1	C3	H11	108.933
C2	N1	C3	114.943	C2	N1	H7	109.410
C3	N1	H7	109.599	C3	C4	O5	113.339
C3	C4	O6	123.295	C4	C3	H8	108.308
C4	C3	H11	106.244	C4	O5	H13	104.265
O5	C4	O6	123.350	H8	C3	H11	106.820
H9	C2	H10	108.439	H9	C2	H12	108.243
H10	C2	H12	107.802

All results from a given calculation for CH₃NHCH₂COOH (Sarcosine)

using model chemistry: B3PW91/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	-0.356
2	C	0.757
3	C	0.603
4	C	0.715
5	O	-0.447
6	O	-0.557
7	H	-0.027
8	H	-0.203
9	H	-0.101
10	H	-0.276
11	H	-0.142
12	H	-0.196
13	H	0.230

	x	y	z	Total
	5.570	-0.204	-0.684	5.616
CHELPG
AIM
ESP

	x	y	z
x	10.102	0.318	0.052
y	0.318	8.136	0.007
z	0.052	0.007	6.454

<r²>	193.316
(<r²>)^1/2	13.904

All results from a given calculation for CH3NHCH2COOH (Sarcosine)

using model chemistry: B3PW91/aug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃NHCH₂COOH (Sarcosine)