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	hartrees
Energy at 0K	-63.052806
Energy at 298.15K	-63.061880
Nuclear repulsion energy	136.747837

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3673	3561	23.21
2	A	3559	3450	15.04
3	A	3118	3023	38.50
4	A	3104	3009	34.30
5	A	3056	2963	26.86
6	A	3032	2939	21.64
7	A	2987	2895	55.05
8	A	1796	1741	525.70
9	A	1649	1599	125.14
10	A	1530	1484	1.63
11	A	1507	1461	4.64
12	A	1493	1447	6.20
13	A	1434	1390	9.39
14	A	1403	1360	17.56
15	A	1322	1281	375.83
16	A	1305	1265	4.30
17	A	1173	1137	4.40
18	A	1144	1109	15.29
19	A	1089	1055	121.11
20	A	1081	1048	81.01
21	A	972	942	11.72
22	A	843	817	13.16
23	A	827	802	0.81
24	A	752	729	36.17
25	A	569	552	64.51
26	A	544	527	96.34
27	A	541	525	5.63
28	A	410	398	88.03
29	A	370	358	4.24
30	A	258	250	0.66
31	A	212	206	2.11
32	A	104	101	1.19
33	A	92	89	1.51

Atom	x (Å)	y (Å)	z (Å)
C1	2.558	-0.237	0.047
H2	2.710	-0.840	-0.856
H3	3.369	0.499	0.117
H4	2.608	-0.899	0.918
C5	1.207	0.480	-0.005
H6	1.042	1.078	0.902
H7	1.163	1.144	-0.883
O8	0.182	-0.540	-0.110
N9	-1.452	1.134	0.102
H10	-0.844	1.821	-0.327
H11	-2.443	1.315	-0.017
C12	-1.146	-0.223	-0.010
O13	-1.986	-1.104	0.028

	C1	H2	H3	H4	C5	H6	H7	O8	N9	H10	H11	C12	O13
C1		1.0957	1.0976	1.0956	1.5303	2.1816	2.1725	2.3999	4.2387	3.9939	5.2363	3.7042	4.6254
H2	1.0957		1.7814	1.7780	2.1738	3.0903	2.5164	2.6522	4.7054	4.4714	5.6477	3.9952	4.7854
H3	1.0976	1.7814		1.7817	2.1653	2.5230	2.5070	3.3594	4.8630	4.4379	5.8701	4.5739	5.5899
H4	1.0956	1.7780	1.7817		2.1716	2.5221	3.0838	2.6592	4.6140	4.5683	5.5934	3.9257	4.6836
C5	1.5303	2.1738	2.1653	2.1716		1.0984	1.1025	1.4498	2.7409	2.4720	3.7441	2.4558	3.5641
H6	2.1816	3.0903	2.5230	2.5221	1.0984		1.7905	2.0932	2.6201	2.3707	3.6115	2.7040	3.8326
H7	2.1725	2.5164	2.5070	3.0838	1.1025	1.7905		2.0966	2.7945	2.1897	3.7119	2.8216	3.9745
O8	2.3999	2.6522	3.3594	2.6592	1.4498	2.0932	2.0966		2.3499	2.5842	3.2157	1.3691	2.2443
N9	4.2387	4.7054	4.8630	4.6140	2.7409	2.6201	2.7945	2.3499		1.0131	1.0136	1.3965	2.3022
H10	3.9939	4.4714	4.4379	4.5683	2.4720	2.3707	2.1897	2.5842	1.0131		1.7056	2.0912	3.1604
H11	5.2363	5.6477	5.8701	5.5934	3.7441	3.6115	3.7119	3.2157	1.0136	1.7056		2.0120	2.4620
C12	3.7042	3.9952	4.5739	3.9257	2.4558	2.7040	2.8216	1.3691	1.3965	2.0912	2.0120		1.2174
O13	4.6254	4.7854	5.5899	4.6836	3.5641	3.8326	3.9745	2.2443	2.3022	3.1604	2.4620	1.2174

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	111.114	C1	C5	H7	110.160
C1	C5	O8	107.252	H2	C1	H3	108.628
H2	C1	H4	108.463	H2	C1	C5	110.658
H3	C1	H4	108.662	H3	C1	C5	109.878
H4	C1	C5	110.496	C5	O8	C12	121.165
H6	C5	H7	108.891	H6	C5	O8	109.691
H7	C5	O8	109.715	O8	C12	N9	116.350
O8	C12	O13	120.272	N9	C12	O13	123.316
H10	N9	H11	114.608	H10	N9	C12	119.571
H11	N9	C12	112.217

All results from a given calculation for NH₂COOC₂H₅ (Urethane)

using model chemistry: B3LYP/CEP-121G*

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	-0.520
2	H	0.181
3	H	0.164
4	H	0.184
5	C	-0.177
6	H	0.174
7	H	0.144
8	O	-0.170
9	N	-0.582
10	H	0.343
11	H	0.351
12	C	0.200
13	O	-0.293

	x	y	z	Total
	2.412	4.481	-0.719	5.140
CHELPG
AIM
ESP

	x	y	z
x	9.222	0.373	-0.093
y	0.373	7.475	-0.055
z	-0.093	-0.055	5.515

<r²>	158.491
(<r²>)^1/2	12.589

All results from a given calculation for NH2COOC2H5 (Urethane)

using model chemistry: B3LYP/CEP-121G*

States and conformations

All results from a given calculation for NH₂COOC₂H₅ (Urethane)