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	hartrees
Energy at 0K	-323.650424
Energy at 298.15K	-323.659379
Nuclear repulsion energy	243.140251

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3595	3568	25.19
2	A	3476	3449	9.77
3	A	3067	3043	24.19
4	A	3055	3032	22.62
5	A	2985	2962	16.09
6	A	2981	2958	28.17
7	A	2913	2891	48.08
8	A	1783	1769	389.11
9	A	1586	1573	103.00
10	A	1495	1484	1.21
11	A	1477	1466	4.84
12	A	1462	1451	4.43
13	A	1393	1383	4.86
14	A	1370	1359	10.11
15	A	1277	1267	288.05
16	A	1265	1256	34.82
17	A	1144	1135	4.36
18	A	1115	1106	9.87
19	A	1057	1049	28.73
20	A	1026	1018	147.73
21	A	947	940	28.17
22	A	819	813	6.59
23	A	815	809	8.72
24	A	723	718	31.57
25	A	556	552	57.88
26	A	532	528	64.49
27	A	529	525	12.80
28	A	407	404	91.42
29	A	364	361	4.41
30	A	255	253	0.58
31	A	208	206	1.98
32	A	108	107	1.38
33	A	84	83	1.21

Atom	x (Å)	y (Å)	z (Å)
C1	2.587	-0.249	0.052
H2	2.737	-0.857	-0.853
H3	3.411	0.478	0.126
H4	2.626	-0.914	0.927
C5	1.246	0.482	-0.006
H6	1.081	1.089	0.902
H7	1.214	1.154	-0.886
O8	0.205	-0.529	-0.116
N9	-1.411	1.178	0.085
H10	-0.790	1.855	-0.354
H11	-2.402	1.379	-0.025
C12	-1.130	-0.186	-0.013
O13	-1.982	-1.060	0.038

	C1	H2	H3	H4	C5	H6	H7	O8	N9	H10	H11	C12	O13
C1		1.1001	1.1015	1.0999	1.5283	2.1864	2.1764	2.4043	4.2449	3.9990	5.2487	3.7182	4.6407
H2	1.1001		1.7873	1.7842	2.1755	3.0993	2.5234	2.6571	4.7139	4.4763	5.6651	4.0133	4.8064
H3	1.1015	1.7873		1.7878	2.1686	2.5306	2.5120	3.3692	4.8725	4.4465	5.8846	4.5915	5.6091
H4	1.0999	1.7842	1.7878		2.1735	2.5296	3.0923	2.6644	4.6241	4.5797	5.6077	3.9401	4.6957
C5	1.5283	2.1755	2.1686	2.1735		1.1039	1.1082	1.4560	2.7481	2.4798	3.7572	2.4687	3.5786
H6	2.1864	3.0993	2.5306	2.5296	1.1039		1.7940	2.1027	2.6240	2.3797	3.6162	2.7115	3.8408
H7	2.1764	2.5234	2.5120	3.0923	1.1082	1.7940		2.1084	2.7983	2.1879	3.7241	2.8376	3.9967
O8	2.4043	2.6571	3.3692	2.6644	1.4560	2.1027	2.1084		2.3588	2.5937	3.2317	1.3822	2.2560
N9	4.2449	4.7139	4.8725	4.6241	2.7481	2.6240	2.7983	2.3588		1.0177	1.0176	1.3959	2.3108
H10	3.9990	4.4763	4.4465	4.5797	2.4798	2.3797	2.1879	2.5937	1.0177		1.7135	2.0965	3.1738
H11	5.2487	5.6651	5.8846	5.6077	3.7572	3.6162	3.7241	3.2317	1.0176	1.7135		2.0163	2.4756
C12	3.7182	4.0133	4.5915	3.9401	2.4687	2.7115	2.8376	1.3822	1.3959	2.0965	2.0163		1.2221
O13	4.6407	4.8064	5.6091	4.6957	3.5786	3.8408	3.9967	2.2560	2.3108	3.1738	2.4756	1.2221

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	111.302	C1	C5	H7	110.254
C1	C5	O8	107.324	H2	C1	H3	108.551
H2	C1	H4	108.393	H2	C1	C5	110.667
H3	C1	H4	108.605	H3	C1	C5	110.045
H4	C1	C5	110.519	C5	O8	C12	120.856
H6	C5	H7	108.390	H6	C5	O8	109.684
H7	C5	O8	109.883	O8	C12	N9	116.226
O8	C12	O13	119.925	N9	C12	O13	123.789
H10	N9	H11	114.685	H10	N9	C12	119.780
H11	N9	C12	112.384

All results from a given calculation for NH₂COOC₂H₅ (Urethane)

using model chemistry: BLYP/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	C	-0.299
2	H	0.118
3	H	0.097
4	H	0.120
5	C	0.048
6	H	0.105
7	H	0.082
8	O	-0.416
9	N	-0.565
10	H	0.246
11	H	0.265
12	C	0.652
13	O	-0.452

	x	y	z	Total
	2.213	4.053	-0.695	4.670
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	196.193
(<r²>)^1/2	14.007

All results from a given calculation for NH2COOC2H5 (Urethane)

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

States and conformations

All results from a given calculation for NH₂COOC₂H₅ (Urethane)