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	hartrees
Energy at 0K	-323.675136
Energy at 298.15K	-323.684283
Nuclear repulsion energy	247.011560

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3781	3598	48.21
2	A	3653	3476	28.48
3	A	3184	3029	16.76
4	A	3175	3021	17.17
5	A	3092	2942	26.88
6	A	3088	2938	12.99
7	A	3026	2879	42.78
8	A	1897	1805	500.57
9	A	1641	1562	155.80
10	A	1540	1465	1.64
11	A	1517	1444	4.04
12	A	1500	1427	6.28
13	A	1449	1378	11.36
14	A	1418	1349	71.86
15	A	1368	1302	331.17
16	A	1317	1253	0.72
17	A	1189	1131	5.55
18	A	1176	1119	57.37
19	A	1133	1078	70.15
20	A	1107	1053	24.84
21	A	1009	960	11.41
22	A	879	836	12.28
23	A	842	802	0.91
24	A	780	742	38.67
25	A	580	552	22.08
26	A	561	533	8.89
27	A	540	513	74.51
28	A	388	369	32.90
29	A	371	353	123.50
30	A	264	251	0.47
31	A	218	208	2.53
32	A	114	108	1.06
33	A	89	84	1.62

Atom	x (Å)	y (Å)	z (Å)
C1	2.547	-0.246	0.049
H2	2.692	-0.854	-0.846
H3	3.365	0.475	0.117
H4	2.587	-0.903	0.920
C5	1.219	0.473	-0.007
H6	1.063	1.080	0.892
H7	1.188	1.137	-0.883
O8	0.200	-0.517	-0.107
N9	-1.388	1.157	0.072
H10	-0.757	1.844	-0.302
H11	-2.369	1.366	-0.006
C12	-1.108	-0.184	-0.011
O13	-1.951	-1.046	0.034

	C1	H2	H3	H4	C5	H6	H7	O8	N9	H10	H11	C12	O13
C1		1.0914	1.0924	1.0913	1.5114	2.1615	2.1522	2.3676	4.1781	3.9262	5.1740	3.6562	4.5686
H2	1.0914		1.7737	1.7700	2.1522	3.0679	2.4952	2.6207	4.6403	4.4127	5.5897	3.9477	4.7296
H3	1.0924	1.7737		1.7742	2.1488	2.5024	2.4858	3.3237	4.8015	4.3636	5.8034	4.5227	5.5294
H4	1.0913	1.7700	1.7742		2.1504	2.5012	3.0613	2.6269	4.5567	4.4973	5.5287	3.8777	4.6258
C5	1.5114	2.1522	2.1488	2.1504		1.0960	1.0994	1.4242	2.6968	2.4237	3.6976	2.4184	3.5156
H6	2.1615	3.0679	2.5024	2.5012	1.0960		1.7802	2.0717	2.5856	2.3071	3.5587	2.6696	3.7866
H7	2.1522	2.4952	2.4858	3.0613	1.0994	1.7802		2.0764	2.7472	2.1496	3.6700	2.7883	3.9313
O8	2.3676	2.6207	3.3237	2.6269	1.4242	2.0717	2.0764		2.3144	2.5552	3.1868	1.3532	2.2198
N9	4.1781	4.6403	4.8015	4.5567	2.6968	2.5856	2.7472	2.3144		1.0051	1.0058	1.3727	2.2738
H10	3.9262	4.4127	4.3636	4.4973	2.4237	2.3071	2.1496	2.5552	1.0051		1.7066	2.0790	3.1448
H11	5.1740	5.5897	5.8034	5.5287	3.6976	3.5587	3.6700	3.1868	1.0058	1.7066		1.9985	2.4484
C12	3.6562	3.9477	4.5227	3.8777	2.4184	2.6696	2.7883	1.3532	1.3727	2.0790	1.9985		1.2062
O13	4.5686	4.7296	5.5294	4.6258	3.5156	3.7866	3.9313	2.2198	2.2738	3.1448	2.4484	1.2062

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.993	C1	C5	H7	110.045
C1	C5	O8	107.481	H2	C1	H3	108.627
H2	C1	H4	108.372	H2	C1	C5	110.525
H3	C1	H4	108.675	H3	C1	C5	110.195
H4	C1	C5	110.389	C5	O8	C12	121.066
H6	C5	H7	108.367	H6	C5	O8	109.894
H7	C5	O8	110.063	O8	C12	N9	116.212
O8	C12	O13	120.185	N9	C12	O13	123.570
H10	N9	H11	116.139	H10	N9	C12	121.159
H11	N9	C12	113.434

All results from a given calculation for NH₂COOC₂H₅ (Urethane)

using model chemistry: mPW1PW91/6-31G**

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	-0.414
2	H	0.159
3	H	0.137
4	H	0.161
5	C	-0.023
6	H	0.145
7	H	0.122
8	O	-0.469
9	N	-0.675
10	H	0.288
11	H	0.308
12	C	0.760
13	O	-0.500

	x	y	z	Total
	2.376	4.331	-0.619	4.978
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>	190.556
(<r²>)^1/2	13.804

All results from a given calculation for NH2COOC2H5 (Urethane)

using model chemistry: mPW1PW91/6-31G**

States and conformations

All results from a given calculation for NH₂COOC₂H₅ (Urethane)