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	hartrees
Energy at 0K	-323.537838
Energy at 298.15K	-323.546967
HF Energy	-323.537838
Nuclear repulsion energy	247.647272

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3753	3607	50.19
2	A	3632	3490	27.67
3	A	3146	3024	17.92
4	A	3140	3018	16.55
5	A	3062	2943	12.69
6	A	3059	2940	22.19
7	A	3005	2888	38.73
8	A	1858	1786	543.57
9	A	1624	1561	145.10
10	A	1519	1460	1.48
11	A	1496	1438	3.63
12	A	1478	1420	7.20
13	A	1429	1373	12.21
14	A	1403	1348	52.52
15	A	1354	1301	331.37
16	A	1309	1258	1.20
17	A	1179	1133	4.68
18	A	1166	1121	48.80
19	A	1126	1082	81.76
20	A	1095	1053	34.99
21	A	1003	964	14.36
22	A	872	838	11.59
23	A	836	804	0.70
24	A	786	755	23.66
25	A	581	558	15.25
26	A	560	538	3.12
27	A	527	506	46.30
28	A	385	370	2.33
29	A	342	329	151.37
30	A	257	247	0.27
31	A	218	210	3.08
32	A	115	111	0.76
33	A	91	87	0.87

Atom	x (Å)	y (Å)	z (Å)
C1	-2.579	-0.123	-0.119
H2	-2.688	-1.198	0.014
H3	-3.368	0.386	0.435
H4	-2.681	0.114	-1.177
C5	-1.225	0.324	0.387
H6	-1.131	1.404	0.245
H7	-1.124	0.085	1.451
O8	-0.214	-0.385	-0.347
N9	1.543	1.134	-0.198
H10	1.073	1.835	0.364
H11	2.528	1.141	0.027
C12	1.084	-0.169	-0.036
O13	1.827	-1.102	0.177

	C1	H2	H3	H4	C5	H6	H7	O8	N9	H10	H11	C12	O13
C1		1.0889	1.0900	1.0897	1.5137	2.1358	2.1505	2.3908	4.3103	4.1721	5.2633	3.6649	4.5237
H2	1.0889		1.7747	1.7728	2.1445	3.0412	2.4811	2.6294	4.8357	4.8443	5.7163	3.9104	4.5190
H3	1.0900	1.7747		1.7740	2.1452	2.4659	2.4817	3.3401	5.0081	4.6725	5.9584	4.5120	5.4107
H4	1.0897	1.7728	1.7740		2.1474	2.4671	3.0547	2.6500	4.4539	4.4073	5.4435	3.9443	4.8614
C5	1.5137	2.1445	2.1452	2.1474		1.0928	1.0952	1.4364	2.9421	2.7498	3.8571	2.3988	3.3754
H6	2.1358	3.0412	2.4659	2.4671	1.0928		1.7874	2.0948	2.7231	2.2486	3.6743	2.7312	3.8773
H7	2.1505	2.4811	2.4817	3.0547	1.0952	1.7874		2.0694	3.3063	3.0121	4.0596	2.6748	3.4270
O8	2.3908	2.6294	3.3401	2.6500	1.4364	2.0948	2.0694		2.3270	2.6622	3.1597	1.3522	2.2262
N9	4.3103	4.8357	5.0081	4.4539	2.9421	2.7231	3.3063	2.3270		1.0131	1.0103	1.3912	2.2856
H10	4.1721	4.8443	4.6725	4.4073	2.7498	2.2486	3.0121	2.6622	1.0131		1.6465	2.0437	3.0383
H11	5.2633	5.7163	5.9584	5.4435	3.8571	3.6743	4.0596	3.1597	1.0103	1.6465		1.9505	2.3550
C12	3.6649	3.9104	4.5120	3.9443	2.3988	2.7312	2.6748	1.3522	1.3912	2.0437	1.9505		1.2115
O13	4.5237	4.5190	5.4107	4.8614	3.3754	3.8773	3.4270	2.2262	2.2856	3.0383	2.3550	1.2115

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	108.987	C1	C5	H7	109.999
C1	C5	O8	108.248	H2	C1	H3	109.070
H2	C1	H4	108.931	H2	C1	C5	109.896
H3	C1	H4	108.948	H3	C1	C5	109.888
H4	C1	C5	110.081	C5	O8	C12	118.656
H6	C5	H7	109.558	H6	C5	O8	111.114
H7	C5	O8	108.918	O8	C12	N9	116.026
O8	C12	O13	120.432	N9	C12	O13	122.688
H10	N9	H11	108.923	H10	N9	C12	115.532
H11	N9	C12	107.558

All results from a given calculation for NH₂COOC₂H₅ (Urethane)

using model chemistry: HSEh1PBE/cc-pVTZ

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	-0.283
2	H	0.109
3	H	0.092
4	H	0.111
5	C	-0.000
6	H	0.081
7	H	0.062
8	O	-0.187
9	N	-0.246
10	H	0.154
11	H	0.169
12	C	0.266
13	O	-0.328

	x	y	z	Total
	-2.490	4.334	0.519	5.025
CHELPG
AIM
ESP

	x	y	z
x	9.373	-0.241	-0.040
y	-0.241	7.596	0.038
z	-0.040	0.038	5.631

<r²>	190.286
(<r²>)^1/2	13.794

All results from a given calculation for NH2COOC2H5 (Urethane)

using model chemistry: HSEh1PBE/cc-pVTZ

States and conformations

All results from a given calculation for NH₂COOC₂H₅ (Urethane)