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	hartrees
Energy at 0K	-323.779470
Energy at 298.15K	-323.789007
Nuclear repulsion energy	245.162946

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3568	3423	5.46
2	A	3492	3350	328.08
3	A	3138	3010	19.17
4	A	3104	2977	2.39
5	A	3097	2971	27.03
6	A	3056	2931	18.17
7	A	3010	2888	67.80
8	A	1889	1812	384.71
9	A	1522	1460	14.73
10	A	1499	1438	17.96
11	A	1493	1432	14.08
12	A	1476	1416	11.01
13	A	1459	1400	13.76
14	A	1437	1378	375.48
15	A	1350	1295	8.15
16	A	1296	1243	3.54
17	A	1241	1191	16.28
18	A	1193	1144	31.17
19	A	1164	1116	25.40
20	A	1144	1097	9.58
21	A	1010	969	13.90
22	A	985	945	23.96
23	A	906	869	52.59
24	A	892	856	17.39
25	A	781	749	64.42
26	A	650	623	3.24
27	A	583	560	8.06
28	A	484	464	10.01
29	A	376	360	5.45
30	A	284	272	6.03
31	A	203	195	2.26
32	A	135	129	2.70
33	A	68	65	5.82

Atom	x (Å)	y (Å)	z (Å)
N1	1.200	0.239	-0.344
C2	2.504	-0.065	0.220
C3	0.157	-0.724	-0.034
C4	-1.215	-0.061	0.024
O5	-1.152	1.267	0.103
O6	-2.241	-0.678	0.027
H7	1.279	0.346	-1.346
H8	0.097	-1.575	-0.717
H9	2.903	-1.038	-0.091
H10	3.214	0.707	-0.072
H11	0.339	-1.134	0.962
H12	2.436	-0.060	1.308
H13	-0.194	1.470	0.059

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		1.4536	1.4532	2.4613	2.6054	3.5796	1.0104	2.1552	2.1436	2.0862	2.0812	2.0853	1.9022
C2	1.4536		2.4517	3.7248	3.8934	4.7882	2.0304	2.9923	1.0962	1.0889	2.5260	1.0898	3.1081
C3	1.4532	2.4517		1.5248	2.3868	2.3984	2.0313	1.0928	2.7648	3.3764	1.0920	2.7277	2.2235
C4	2.4613	3.7248	1.5248		1.3321	1.1963	2.8748	2.1360	4.2340	4.4969	2.1086	3.8709	1.8407
O5	2.6054	3.8934	2.3868	1.3321		2.2298	2.9762	3.2108	4.6683	4.4060	2.9541	4.0113	0.9806
O6	3.5796	4.7882	2.3984	1.1963	2.2298		3.9142	2.6121	5.1575	5.6289	2.7815	4.8886	2.9667
H7	1.0104	2.0304	2.0313	2.8748	2.9762	3.9142		2.3414	2.4750	2.3447	2.8980	2.9234	2.3248
H8	2.1552	2.9923	1.0928	2.1360	3.2108	2.6121	2.3414		2.9248	3.9168	1.7526	3.4455	3.1552
H9	2.1436	1.0962	2.7648	4.2340	4.6683	5.1575	2.4750	2.9248		1.7721	2.7733	1.7696	3.9872
H10	2.0862	1.0889	3.3764	4.4969	4.4060	5.6289	2.3447	3.9168	1.7721		3.5674	1.7600	3.4950
H11	2.0812	2.5260	1.0920	2.1086	2.9541	2.7815	2.8980	1.7526	2.7733	3.5674		2.3820	2.8068
H12	2.0853	1.0898	2.7277	3.8709	4.0113	4.8886	2.9234	3.4455	1.7696	1.7600	2.3820		3.2888
H13	1.9022	3.1081	2.2235	1.8407	0.9806	2.9667	2.3248	3.1552	3.9872	3.4950	2.8068	3.2888

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	H9	113.685	N1	C2	H10	109.437
N1	C2	H12	109.306	N1	C3	C4	111.454
N1	C3	H8	114.934	N1	C3	H11	108.878
C2	N1	C3	115.002	C2	N1	H7	109.663
C3	N1	H7	109.771	C3	C4	O5	113.150
C3	C4	O6	123.176	C4	C3	H8	108.244
C4	C3	H11	106.196	C4	O5	H13	104.454
O5	C4	O6	123.656	H8	C3	H11	106.678
H9	C2	H10	108.388	H9	C2	H12	108.093
H10	C2	H12	107.760

All results from a given calculation for CH₃NHCH₂COOH (Sarcosine)

using model chemistry: mPW1PW91/cc-pVTZ

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	-0.242
2	C	-0.167
3	C	-0.104
4	C	0.261
5	O	-0.227
6	O	-0.302
7	H	0.122
8	H	0.094
9	H	0.074
10	H	0.093
11	H	0.102
12	H	0.093
13	H	0.203

	x	y	z	Total
	5.416	-0.142	-0.656	5.457
CHELPG
AIM
ESP

	x	y	z
x	9.180	0.339	0.034
y	0.339	7.287	0.011
z	0.034	0.011	5.809

<r²>	191.561
(<r²>)^1/2	13.841

All results from a given calculation for CH3NHCH2COOH (Sarcosine)

using model chemistry: mPW1PW91/cc-pVTZ

States and conformations

All results from a given calculation for CH₃NHCH₂COOH (Sarcosine)