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	hartrees
Energy at 0K	-321.962306
Energy at 298.15K	-321.971249
Nuclear repulsion energy	243.232000

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3686	3557	34.61
2	A	3566	3441	26.28
3	A	3152	3042	18.82
4	A	3140	3029	17.01
5	A	3072	2964	12.07
6	A	3054	2947	39.97
7	A	3016	2910	28.87
8	A	1813	1749	386.36
9	A	1681	1622	101.38
10	A	1583	1527	3.64
11	A	1568	1513	9.94
12	A	1551	1497	6.72
13	A	1465	1414	8.84
14	A	1417	1368	18.00
15	A	1327	1281	0.53
16	A	1306	1260	358.49
17	A	1178	1137	4.05
18	A	1155	1114	9.87
19	A	1088	1050	23.40
20	A	1057	1020	125.68
21	A	972	937	21.20
22	A	876	845	1.12
23	A	825	796	21.07
24	A	775	747	75.10
25	A	563	543	135.29
26	A	560	541	5.27
27	A	544	525	5.36
28	A	391	377	146.52
29	A	372	359	0.89
30	A	247	239	0.00
31	A	206	199	3.55
32	A	102	99	0.36
33	A	22	21	0.58

Atom	x (Å)	y (Å)	z (Å)
C1	-2.581	-0.264	0.000
H2	-2.638	-0.900	0.887
H3	-3.423	0.435	0.001
H4	-2.639	-0.898	-0.887
C5	-1.256	0.495	0.000
H6	-1.172	1.128	-0.894
H7	-1.171	1.127	0.895
O8	-0.209	-0.534	-0.001
N9	1.405	1.169	0.000
H10	0.698	1.888	-0.001
H11	2.378	1.445	0.001
C12	1.142	-0.180	-0.000
O13	1.997	-1.055	0.001

	C1	H2	H3	H4	C5	H6	H7	O8	N9	H10	H11	C12	O13
C1		1.0929	1.0947	1.0929	1.5270	2.1727	2.1727	2.3872	4.2356	3.9220	5.2452	3.7240	4.6463
H2	1.0929		1.7846	1.7746	2.1546	3.0710	2.5015	2.6118	4.6270	4.4373	5.6072	3.9486	4.7216
H3	1.0947	1.7846		1.7846	2.1682	2.5195	2.5197	3.3573	4.8839	4.3699	5.8887	4.6068	5.6220
H4	1.0929	1.7746	1.7846		2.1546	2.5015	3.0710	2.6117	4.6274	4.4367	5.6079	3.9493	4.7229
C5	1.5270	2.1546	2.1682	2.1546		1.0982	1.0982	1.4683	2.7450	2.3996	3.7562	2.4916	3.6042
H6	2.1727	3.0710	2.5195	2.5015	1.0982		1.7883	2.1181	2.7283	2.2072	3.6751	2.8048	3.9515
H7	2.1727	2.5015	2.5197	3.0710	1.0982	1.7883		2.1181	2.7274	2.2082	3.6738	2.8036	3.9497
O8	2.3872	2.6118	3.3573	2.6117	1.4683	2.1181	2.1181		2.3462	2.5865	3.2572	1.3967	2.2672
N9	4.2356	4.6270	4.8839	4.6274	2.7450	2.7283	2.7274	2.3462		1.0089	1.0115	1.3745	2.3017
H10	3.9220	4.4373	4.3699	4.4367	2.3996	2.2072	2.2082	2.5865	1.0089		1.7378	2.1159	3.2178
H11	5.2452	5.6072	5.8887	5.6079	3.7562	3.6751	3.6738	3.2572	1.0115	1.7378		2.0419	2.5292
C12	3.7240	3.9486	4.6068	3.9493	2.4916	2.8048	2.8036	1.3967	1.3745	2.1159	2.0419		1.2236
O13	4.6463	4.7216	5.6220	4.7229	3.6042	3.9515	3.9497	2.2672	2.3017	3.2178	2.5292	1.2236

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.651	C1	C5	H7	110.658
C1	C5	O8	105.674	H2	C1	H3	109.330
H2	C1	H4	108.564	H2	C1	C5	109.542
H3	C1	H4	109.329	H3	C1	C5	110.504
H4	C1	C5	109.541	C5	O8	C12	120.822
H6	C5	H7	109.020	H6	C5	O8	110.408
H7	C5	O8	110.405	O8	C12	N9	115.695
O8	C12	O13	119.680	N9	C12	O13	124.625
H10	N9	H11	118.657	H10	N9	C12	124.468
H11	N9	C12	116.875

All results from a given calculation for NH₂COOC₂H₅ (Urethane)

using model chemistry: B3LYP/3-21G

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	ESP
1	C	-0.563	-0.480
2	H	0.218	0.154
3	H	0.189	0.112
4	H	0.218	0.154
5	C	-0.162	0.361
6	H	0.190	0.005
7	H	0.190	0.005
8	O	-0.510	-0.508
9	N	-0.781	-0.899
10	H	0.320	0.357
11	H	0.328	0.398
12	C	0.870	0.889
13	O	-0.508	-0.549

	x	y	z	Total
	-2.207	4.739	-0.000	5.228
CHELPG
AIM
ESP	-2.220	4.710	-0.000	5.207

	x	y	z
x	8.005	-0.407	0.001
y	-0.407	6.194	-0.000
z	0.001	-0.000	3.892

<r²>	195.960
(<r²>)^1/2	13.999

All results from a given calculation for NH2COOC2H5 (Urethane)

using model chemistry: B3LYP/3-21G

States and conformations

All results from a given calculation for NH₂COOC₂H₅ (Urethane)