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	hartrees
Energy at 0K	-323.690446
Energy at 298.15K	-323.700008
Nuclear repulsion energy	244.458602

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3539	3407	1.76
2	A	3440	3311	266.21
3	A	3129	3013	26.30
4	A	3092	2976	2.19
5	A	3089	2974	39.93
6	A	3043	2929	25.62
7	A	2997	2885	77.73
8	A	1887	1816	373.61
9	A	1534	1477	17.28
10	A	1512	1456	21.82
11	A	1506	1450	16.79
12	A	1487	1431	23.47
13	A	1468	1413	20.86
14	A	1446	1392	384.33
15	A	1352	1301	4.40
16	A	1299	1251	5.12
17	A	1231	1185	17.46
18	A	1187	1143	21.09
19	A	1163	1120	33.25
20	A	1142	1099	13.84
21	A	1016	978	27.09
22	A	984	947	21.47
23	A	926	891	62.94
24	A	886	853	18.46
25	A	787	758	77.55
26	A	654	630	3.54
27	A	582	560	8.67
28	A	479	461	9.92
29	A	382	367	4.06
30	A	288	277	4.37
31	A	208	200	1.97
32	A	142	136	2.40
33	A	79	76	6.52

Atom	x (Å)	y (Å)	z (Å)
N1	1.196	0.243	-0.333
C2	2.519	-0.066	0.195
C3	0.158	-0.727	0.002
C4	-1.221	-0.063	0.024
O5	-1.155	1.269	0.107
O6	-2.249	-0.680	0.001
H7	1.247	0.345	-1.341
H8	0.116	-1.604	-0.654
H9	2.908	-1.042	-0.130
H10	3.223	0.708	-0.119
H11	0.342	-1.100	1.015
H12	2.484	-0.059	1.287
H13	-0.196	1.483	0.088

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		1.4579	1.4588	2.4624	2.6025	3.5814	1.0144	2.1638	2.1505	2.0911	2.0853	2.0916	1.9109
C2	1.4579		2.4592	3.7446	3.9105	4.8111	2.0357	2.9771	1.0996	1.0920	2.5463	1.0927	3.1280
C3	1.4588	2.4592		1.5313	2.3916	2.4074	2.0339	1.0964	2.7705	3.3861	1.0953	2.7399	2.2399
C4	2.4624	3.7446	1.5313		1.3364	1.1984	2.8503	2.1502	4.2465	4.5133	2.1211	3.9150	1.8568
O5	2.6025	3.9105	2.3916	1.3364		2.2374	2.9531	3.2328	4.6804	4.4201	2.9453	4.0501	0.9832
O6	3.5814	4.8111	2.4074	1.1984	2.2374		3.8822	2.6217	5.1707	5.6463	2.8132	4.9436	2.9835
H7	1.0144	2.0357	2.0339	2.8503	2.9531	3.8822		2.3563	2.4797	2.3513	2.9081	2.9321	2.3278
H8	2.1638	2.9771	1.0964	2.1502	3.2328	2.6217	2.3563		2.8958	3.9100	1.7586	3.4298	3.1908
H9	2.1505	1.0996	2.7705	4.2465	4.6804	5.1707	2.4797	2.8958		1.7783	2.8106	1.7754	4.0073
H10	2.0911	1.0920	3.3861	4.5133	4.4201	5.6463	2.3513	3.9100	1.7783		3.5855	1.7636	3.5121
H11	2.0853	2.5463	1.0953	2.1211	2.9453	2.8132	2.9081	1.7586	2.8106	3.5855		2.3973	2.7963
H12	2.0916	1.0927	2.7399	3.9150	4.0501	4.9436	2.9321	3.4298	1.7754	1.7636	2.3973		3.3167
H13	1.9109	3.1280	2.2399	1.8568	0.9832	2.9835	2.3278	3.1908	4.0073	3.5121	2.7963	3.3167

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	H9	113.719	N1	C2	H10	109.340
N1	C2	H12	109.339	N1	C3	C4	110.856
N1	C3	H8	114.999	N1	C3	H11	108.624
C2	N1	C3	114.941	C2	N1	H7	109.547
C3	N1	H7	109.325	C3	C4	O5	112.845
C3	C4	O6	123.297	C4	C3	H8	108.703
C4	C3	H11	106.532	C4	O5	H13	105.331
O5	C4	O6	123.837	H8	C3	H11	106.717
H9	C2	H10	108.461	H9	C2	H12	108.155
H10	C2	H12	107.649

All results from a given calculation for CH₃NHCH₂COOH (Sarcosine)

using model chemistry: B3PW91/6-311G*

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	-0.607
2	C	-0.524
3	C	-0.433
4	C	0.454
5	O	-0.495
6	O	-0.342
7	H	0.337
8	H	0.247
9	H	0.215
10	H	0.233
11	H	0.261
12	H	0.239
13	H	0.415

	x	y	z	Total
	5.520	-0.271	-0.606	5.560
CHELPG
AIM
ESP

	x	y	z
x	8.416	0.419	0.039
y	0.419	6.784	0.022
z	0.039	0.022	5.273

<r²>	198.460
(<r²>)^1/2	14.088

All results from a given calculation for CH3NHCH2COOH (Sarcosine)

using model chemistry: B3PW91/6-311G*

States and conformations

All results from a given calculation for CH₃NHCH₂COOH (Sarcosine)