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	hartrees
Energy at 0K	-321.827493
Energy at 298.15K	-321.836490
Nuclear repulsion energy	244.541290

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3722	3554	43.80
2	A	3598	3435	32.02
3	A	3178	3035	14.52
4	A	3168	3025	14.75
5	A	3089	2950	9.85
6	A	3073	2934	37.18
7	A	3028	2892	26.52
8	A	1840	1757	401.71
9	A	1685	1609	114.67
10	A	1574	1503	3.05
11	A	1561	1491	11.16
12	A	1544	1474	8.04
13	A	1459	1393	11.52
14	A	1411	1347	37.91
15	A	1320	1261	350.11
16	A	1319	1259	1.31
17	A	1177	1124	4.62
18	A	1159	1107	13.60
19	A	1097	1048	13.05
20	A	1084	1035	116.83
21	A	986	941	16.88
22	A	872	833	1.25
23	A	840	802	20.64
24	A	784	749	84.91
25	A	575	549	163.23
26	A	560	535	5.27
27	A	550	526	5.76
28	A	414	395	122.61
29	A	374	357	1.13
30	A	246	235	0.02
31	A	207	198	3.80
32	A	106	101	0.24
33	A	27	26	0.23

Atom	x (Å)	y (Å)	z (Å)
C1	2.563	-0.263	0.000
H2	2.618	-0.898	-0.886
H3	3.404	0.434	0.000
H4	2.618	-0.898	0.886
C5	1.243	0.490	-0.000
H6	1.155	1.120	0.894
H7	1.155	1.120	-0.894
O8	0.207	-0.538	-0.000
N9	-1.381	1.167	0.000
H10	-0.668	1.878	-0.001
H11	-2.349	1.453	0.000
C12	-1.134	-0.179	-0.000
O13	-1.994	-1.045	0.000

	C1	H2	H3	H4	C5	H6	H7	O8	N9	H10	H11	C12	O13
C1		1.0912	1.0928	1.0912	1.5194	2.1665	2.1665	2.3712	4.1953	3.8753	5.2030	3.6975	4.6229
H2	1.0912		1.7823	1.7717	2.1452	3.0628	2.4925	2.5933	4.5877	4.3915	5.5668	3.9218	4.6986
H3	1.0928	1.7823		1.7823	2.1620	2.5160	2.5158	3.3414	4.8415	4.3203	5.8430	4.5794	5.5969
H4	1.0912	1.7717	1.7823		2.1452	2.4926	3.0627	2.5934	4.5874	4.3916	5.5664	3.9216	4.6984
C5	1.5194	2.1452	2.1620	2.1452		1.0971	1.0971	1.4594	2.7103	2.3615	3.7190	2.4692	3.5821
H6	2.1665	3.0628	2.5160	2.4926	1.0971		1.7879	2.1086	2.6892	2.1669	3.6311	2.7791	3.9237
H7	2.1665	2.4925	2.5158	3.0627	1.0971	1.7879		2.1086	2.6898	2.1667	3.6318	2.7795	3.9242
O8	2.3712	2.5933	3.3414	2.5934	1.4594	2.1086	2.1086		2.3309	2.5697	3.2409	1.3887	2.2587
N9	4.1953	4.5877	4.8415	4.5874	2.7103	2.6892	2.6898	2.3309		1.0070	1.0092	1.3687	2.2951
H10	3.8753	4.3915	4.3203	4.3916	2.3615	2.1669	2.1667	2.5697	1.0070		1.7341	2.1089	3.2092
H11	5.2030	5.5668	5.8430	5.5664	3.7190	3.6311	3.6318	3.2409	1.0092	1.7341		2.0350	2.5232
C12	3.6975	3.9218	4.5794	3.9216	2.4692	2.7791	2.7795	1.3887	1.3687	2.1089	2.0350		1.2201
O13	4.6229	4.6986	5.5969	4.6984	3.5821	3.9237	3.9242	2.2587	2.2951	3.2092	2.5232	1.2201

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.757	C1	C5	H7	110.752
C1	C5	O8	105.489	H2	C1	H3	109.382
H2	C1	H4	108.544	H2	C1	C5	109.421
H3	C1	H4	109.383	H3	C1	C5	110.655
H4	C1	C5	109.422	C5	O8	C12	120.201
H6	C5	H7	109.138	H6	C5	O8	110.333
H7	C5	O8	110.336	O8	C12	N9	115.413
O8	C12	O13	119.804	N9	C12	O13	124.783
H10	N9	H11	118.650	H10	N9	C12	124.461
H11	N9	C12	116.889

All results from a given calculation for NH₂COOC₂H₅ (Urethane)

using model chemistry: B1B95/3-21G*

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
1	C	-0.612
2	H	0.237
3	H	0.207
4	H	0.237
5	C	-0.205
6	H	0.209
7	H	0.209
8	O	-0.518
9	N	-0.813
10	H	0.335
11	H	0.344
12	C	0.882
13	O	-0.513

	x	y	z	Total
	2.274	4.796	-0.001	5.308
CHELPG
AIM
ESP

	x	y	z
x	7.881	0.409	-0.001
y	0.409	6.148	-0.000
z	-0.001	-0.000	3.896

<r²>	193.557
(<r²>)^1/2	13.912

All results from a given calculation for NH2COOC2H5 (Urethane)

using model chemistry: B1B95/3-21G*

States and conformations

All results from a given calculation for NH₂COOC₂H₅ (Urethane)