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	hartrees
Energy at 0K	-320.080860
Energy at 298.15K	-320.090213
Nuclear repulsion energy	246.156844

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3937	3565	62.40
2	A	3810	3450	55.18
3	A	3302	2990	25.76
4	A	3285	2975	22.19
5	A	3245	2939	33.54
6	A	3220	2916	14.25
7	A	3206	2903	28.27
8	A	1955	1770	607.41
9	A	1819	1648	123.42
10	A	1701	1540	5.56
11	A	1672	1514	6.22
12	A	1656	1499	5.43
13	A	1580	1431	8.54
14	A	1552	1405	26.65
15	A	1440	1304	0.07
16	A	1439	1303	500.84
17	A	1289	1167	8.87
18	A	1255	1137	37.50
19	A	1198	1085	122.98
20	A	1183	1071	24.56
21	A	1034	936	1.92
22	A	932	844	0.37
23	A	907	822	16.28
24	A	877	794	177.36
25	A	635	575	201.57
26	A	615	557	10.24
27	A	597	540	10.75
28	A	449	406	110.85
29	A	392	355	2.41
30	A	262	237	0.13
31	A	216	195	3.57
32	A	105	95	0.33
33	A	38	34	0.07

Atom	x (Å)	y (Å)	z (Å)
C1	2.562	-0.270	0.001
H2	2.607	-0.899	-0.878
H3	3.409	0.406	0.002
H4	2.606	-0.900	0.878
C5	1.256	0.512	0.000
H6	1.178	1.134	0.883
H7	1.180	1.135	-0.882
O8	0.204	-0.479	-0.001
N9	-1.439	1.136	0.000
H10	-0.775	1.873	-0.002
H11	-2.406	1.371	0.001
C12	-1.124	-0.188	-0.000
O13	-1.941	-1.071	0.001

	C1	H2	H3	H4	C5	H6	H7	O8	N9	H10	H11	C12	O13
C1		1.0812	1.0834	1.0812	1.5225	2.1600	2.1599	2.3679	4.2410	3.9659	5.2327	3.6868	4.5742
H2	1.0812		1.7660	1.7554	2.1420	3.0457	2.4853	2.5925	4.6135	4.4598	5.5733	3.8981	4.6356
H3	1.0834	1.7660		1.7660	2.1558	2.5068	2.5066	3.3254	4.9026	4.4337	5.8952	4.5714	5.5504
H4	1.0812	1.7554	1.7660		2.1420	2.4853	3.0456	2.5926	4.6128	4.4604	5.5723	3.8972	4.6342
C5	1.5225	2.1420	2.1558	2.1420		1.0829	1.0829	1.4458	2.7661	2.4445	3.7618	2.4804	3.5677
H6	2.1600	3.0457	2.5068	2.4853	1.0829		1.7656	2.0822	2.7621	2.2681	3.6994	2.7976	3.9208
H7	2.1599	2.4853	2.5066	3.0456	1.0829	1.7656		2.0822	2.7633	2.2671	3.7011	2.7990	3.9228
O8	2.3679	2.5925	3.3254	2.5926	1.4458	2.0822	2.0822		2.3038	2.5477	3.1992	1.3589	2.2249
N9	4.2410	4.6135	4.9026	4.6128	2.7661	2.7621	2.7633	2.3038		0.9920	0.9958	1.3611	2.2637
H10	3.9659	4.4598	4.4337	4.4604	2.4445	2.2681	2.2671	2.5477	0.9920		1.7076	2.0903	3.1668
H11	5.2327	5.5733	5.8952	5.5723	3.7618	3.6994	3.7011	3.1992	0.9958	1.7076		2.0185	2.4854
C12	3.6868	3.8981	4.5714	3.8972	2.4804	2.7976	2.7990	1.3589	1.3611	2.0903	2.0185		1.2035
O13	4.5742	4.6356	5.5504	4.6342	3.5677	3.9208	3.9228	2.2249	2.2637	3.1668	2.4854	1.2035

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.872	C1	C5	H7	110.863
C1	C5	O8	105.797	H2	C1	H3	109.347
H2	C1	H4	108.537	H2	C1	C5	109.539
H3	C1	H4	109.347	H3	C1	C5	110.504
H4	C1	C5	109.536	C5	O8	C12	124.323
H6	C5	H7	109.212	H6	C5	O8	110.028
H7	C5	O8	110.030	O8	C12	N9	115.773
O8	C12	O13	120.406	N9	C12	O13	123.820
H10	N9	H11	118.427	H10	N9	C12	124.584
H11	N9	C12	116.989

All results from a given calculation for NH₂COOC₂H₅ (Urethane)

using model chemistry: HF/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	CHELPG	ESP
1	C	-0.597	-0.418	-0.499
2	H	0.236	0.134	0.159
3	H	0.200	0.082	0.110
4	H	0.236	0.134	0.159
5	C	-0.106	0.549	0.470
6	H	0.206	-0.038	-0.007
7	H	0.206	-0.038	-0.007
8	O	-0.708	-0.698	-0.661
9	N	-0.964	-1.108	-1.076
10	H	0.366	0.417	0.405
11	H	0.374	0.440	0.435
12	C	1.195	1.261	1.216
13	O	-0.642	-0.717	-0.703

	x	y	z	Total
	2.621	5.253	-0.001	5.870
CHELPG	2.645	5.242	-0.001	5.872
AIM
ESP	2.643	5.242	-0.001	5.871

	x	y	z
x	6.937	0.468	-0.002
y	0.468	5.686	-0.001
z	-0.002	-0.001	3.729

<r²>	193.433
(<r²>)^1/2	13.908

All results from a given calculation for NH2COOC2H5 (Urethane)

using model chemistry: HF/3-21G

States and conformations

All results from a given calculation for NH₂COOC₂H₅ (Urethane)