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	hartrees
Energy at 0K	-323.654283
Energy at 298.15K	-323.663405
Nuclear repulsion energy	246.960105

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3743	3599	42.54
2	A	3622	3483	25.08
3	A	3151	3029	17.27
4	A	3145	3023	16.12
5	A	3060	2942	13.35
6	A	3058	2940	23.34
7	A	2994	2878	40.19
8	A	1870	1798	467.73
9	A	1620	1557	130.87
10	A	1517	1459	1.33
11	A	1494	1436	3.38
12	A	1477	1420	5.45
13	A	1423	1368	11.00
14	A	1397	1343	39.29
15	A	1346	1294	328.02
16	A	1301	1251	1.26
17	A	1177	1131	4.64
18	A	1159	1114	45.00
19	A	1117	1074	82.39
20	A	1093	1051	31.36
21	A	996	957	12.34
22	A	866	832	11.38
23	A	831	799	0.88
24	A	782	752	29.30
25	A	577	555	23.27
26	A	555	533	6.46
27	A	531	511	66.40
28	A	390	375	92.81
29	A	376	361	35.70
30	A	256	246	0.39
31	A	215	207	2.40
32	A	116	111	0.80
33	A	88	85	1.14

Atom	x (Å)	y (Å)	z (Å)
C1	2.550	-0.245	0.049
H2	2.695	-0.867	-0.839
H3	3.366	0.482	0.102
H4	2.597	-0.888	0.931
C5	1.218	0.471	-0.015
H6	1.065	1.093	0.877
H7	1.182	1.123	-0.901
O8	0.199	-0.520	-0.096
N9	-1.387	1.159	0.078
H10	-0.752	1.840	-0.300
H11	-2.366	1.369	-0.027
C12	-1.110	-0.186	-0.009
O13	-1.951	-1.044	0.029

	C1	H2	H3	H4	C5	H6	H7	O8	N9	H10	H11	C12	O13
C1		1.0931	1.0939	1.0930	1.5143	2.1641	2.1556	2.3722	4.1806	3.9208	5.1752	3.6612	4.5722
H2	1.0931		1.7763	1.7726	2.1565	3.0725	2.5005	2.6270	4.6482	4.4152	5.5919	3.9530	4.7295
H3	1.0939	1.7763		1.7766	2.1517	2.5041	2.4875	3.3279	4.8015	4.3547	5.8018	4.5268	5.5326
H4	1.0930	1.7726	1.7766		2.1549	2.5049	3.0666	2.6348	4.5596	4.4912	5.5356	3.8880	4.6395
C5	1.5143	2.1565	2.1517	2.1549		1.0977	1.1011	1.4235	2.6958	2.4153	3.6945	2.4183	3.5128
H6	2.1641	3.0725	2.5041	2.5049	1.0977		1.7822	2.0730	2.5797	2.2899	3.5585	2.6736	3.7924
H7	2.1556	2.5005	2.4875	3.0666	1.1011	1.7822		2.0771	2.7499	2.1481	3.6624	2.7860	3.9217
O8	2.3722	2.6270	3.3279	2.6348	1.4235	2.0730	2.0771		2.3158	2.5519	3.1861	1.3533	2.2166
N9	4.1806	4.6482	4.8015	4.5596	2.6958	2.5797	2.7499	2.3158		1.0055	1.0066	1.3754	2.2743
H10	3.9208	4.4152	4.3547	4.4912	2.4153	2.2899	2.1481	2.5519	1.0055		1.7034	2.0773	3.1406
H11	5.1752	5.5919	5.8018	5.5356	3.6945	3.5585	3.6624	3.1861	1.0066	1.7034		1.9990	2.4494
C12	3.6612	3.9530	4.5268	3.8880	2.4183	2.6736	2.7860	1.3533	1.3754	2.0773	1.9990		1.2027
O13	4.5722	4.7295	5.5326	4.6395	3.5128	3.7924	3.9217	2.2166	2.2743	3.1406	2.4494	1.2027

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.890	C1	C5	H7	110.006
C1	C5	O8	107.655	H2	C1	H3	108.625
H2	C1	H4	108.365	H2	C1	C5	110.561
H3	C1	H4	108.663	H3	C1	C5	110.127
H4	C1	C5	110.442	C5	O8	C12	121.102
H6	C5	H7	108.292	H6	C5	O8	109.939
H7	C5	O8	110.061	O8	C12	N9	116.133
O8	C12	O13	120.155	N9	C12	O13	123.674
H10	N9	H11	115.687	H10	N9	C12	120.709
H11	N9	C12	113.209

All results from a given calculation for NH₂COOC₂H₅ (Urethane)

using model chemistry: B3PW91/6-31G(2df,p)

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	-0.451
2	H	0.162
3	H	0.145
4	H	0.164
5	C	-0.107
6	H	0.144
7	H	0.125
8	O	-0.252
9	N	-0.623
10	H	0.279
11	H	0.291
12	C	0.519
13	O	-0.396

	x	y	z	Total
	2.324	4.105	-0.599	4.755
CHELPG
AIM
ESP

	x	y	z
x	8.792	0.229	-0.089
y	0.229	7.043	-0.067
z	-0.089	-0.067	5.139

<r²>	190.624
(<r²>)^1/2	13.807

All results from a given calculation for NH2COOC2H5 (Urethane)

using model chemistry: B3PW91/6-31G(2df,p)

States and conformations

All results from a given calculation for NH₂COOC₂H₅ (Urethane)