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	hartrees
Energy at 0K	-323.625163
Energy at 298.15K	-323.634687
Nuclear repulsion energy	244.205455

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3553	3405	4.12
2	A	3433	3290	349.67
3	A	3147	3016	20.42
4	A	3109	2980	2.65
5	A	3104	2975	33.35
6	A	3056	2929	17.72
7	A	3011	2886	70.73
8	A	1901	1822	350.20
9	A	1526	1462	12.01
10	A	1506	1443	27.72
11	A	1494	1432	17.33
12	A	1481	1419	22.87
13	A	1462	1401	27.37
14	A	1445	1384	370.41
15	A	1344	1288	6.72
16	A	1291	1237	3.57
17	A	1246	1195	12.96
18	A	1188	1138	30.58
19	A	1159	1111	26.48
20	A	1139	1092	8.87
21	A	1012	970	23.41
22	A	981	941	24.74
23	A	927	889	55.31
24	A	888	851	15.70
25	A	786	753	73.59
26	A	646	619	3.56
27	A	574	550	8.53
28	A	478	458	9.56
29	A	380	364	5.15
30	A	290	278	6.16
31	A	206	197	2.00
32	A	140	134	2.67
33	A	72	69	6.22

Atom	x (Å)	y (Å)	z (Å)
N1	1.196	0.231	-0.344
C2	2.513	-0.063	0.211
C3	0.154	-0.737	-0.016
C4	-1.220	-0.057	0.024
O5	-1.138	1.275	0.103
O6	-2.259	-0.670	0.017
H7	1.267	0.322	-1.353
H8	0.095	-1.604	-0.686
H9	2.919	-1.039	-0.097
H10	3.217	0.715	-0.097
H11	0.339	-1.127	0.992
H12	2.457	-0.047	1.303
H13	-0.168	1.458	0.066

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		1.4591	1.4601	2.4614	2.5960	3.5889	1.0159	2.1674	2.1544	2.0929	2.0893	2.0928	1.8797
C2	1.4591		2.4645	3.7384	3.8905	4.8146	2.0367	3.0043	1.1006	1.0933	2.5439	1.0943	3.0858
C3	1.4601	2.4645		1.5335	2.3938	2.4138	2.0370	1.0973	2.7825	3.3913	1.0965	2.7422	2.2195
C4	2.4614	3.7384	1.5335		1.3368	1.2057	2.8685	2.1514	4.2555	4.5061	2.1243	3.8931	1.8450
O5	2.5960	3.8905	2.3938	1.3368		2.2457	2.9690	3.2300	4.6747	4.3963	2.9567	4.0139	0.9883
O6	3.5889	4.8146	2.4138	1.2057	2.2457		3.9107	2.6287	5.1919	5.6498	2.8122	4.9272	2.9833
H7	1.0159	2.0367	2.0370	2.8685	2.9690	3.9107		2.3515	2.4821	2.3529	2.9089	2.9343	2.3159
H8	2.1674	3.0043	1.0973	2.1514	3.2300	2.6287	2.3515		2.9389	3.9334	1.7608	3.4577	3.1638
H9	2.1544	1.1006	2.7825	4.2555	4.6747	5.1919	2.4821	2.9389		1.7791	2.8012	1.7766	3.9732
H10	2.0929	1.0933	3.3913	4.5061	4.3963	5.6498	2.3529	3.9334	1.7791		3.5869	1.7669	3.4698
H11	2.0893	2.5439	1.0965	2.1243	2.9567	2.8122	2.9089	1.7608	2.8012	3.5869		2.3975	2.7921
H12	2.0928	1.0943	2.7422	3.8931	4.0139	4.9272	2.9343	3.4577	1.7766	1.7669	2.3975		3.2685
H13	1.8797	3.0858	2.2195	1.8450	0.9883	2.9833	2.3159	3.1638	3.9732	3.4698	2.7921	3.2685

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	H9	113.895	N1	C2	H10	109.320
N1	C2	H12	109.259	N1	C3	C4	110.593
N1	C3	H8	115.150	N1	C3	H11	108.780
C2	N1	C3	115.181	C2	N1	H7	109.445
C3	N1	H7	109.403	C3	C4	O5	112.847
C3	C4	O6	123.128	C4	C3	H8	108.588
C4	C3	H11	106.564	C4	O5	H13	104.029
O5	C4	O6	124.003	H8	C3	H11	106.763
H9	C2	H10	108.367	H9	C2	H12	108.080
H10	C2	H12	107.738

All results from a given calculation for CH₃NHCH₂COOH (Sarcosine)

using model chemistry: B3PW91/6-31G**

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	-0.584
2	C	-0.244
3	C	-0.198
4	C	0.590
5	O	-0.496
6	O	-0.466
7	H	0.286
8	H	0.162
9	H	0.128
10	H	0.146
11	H	0.176
12	H	0.152
13	H	0.348

	x	y	z	Total
	5.495	-0.294	-0.646	5.540
CHELPG
AIM
ESP

	x	y	z
x	8.213	0.468	0.018
y	0.468	6.484	0.014
z	0.018	0.014	5.082

<r²>	198.103
(<r²>)^1/2	14.075

All results from a given calculation for CH3NHCH2COOH (Sarcosine)

using model chemistry: B3PW91/6-31G**

States and conformations

All results from a given calculation for CH₃NHCH₂COOH (Sarcosine)