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	hartrees
Energy at 0K	-323.718091
Energy at 298.15K	-323.727174
Nuclear repulsion energy	246.756737

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3759	3602	50.77
2	A	3631	3480	27.68
3	A	3168	3036	18.98
4	A	3160	3028	16.99
5	A	3090	2961	20.48
6	A	3073	2944	13.89
7	A	3027	2900	38.65
8	A	1838	1762	577.75
9	A	1620	1552	150.42
10	A	1501	1439	0.83
11	A	1480	1418	2.88
12	A	1462	1401	7.00
13	A	1421	1362	16.10
14	A	1390	1332	109.59
15	A	1350	1294	266.08
16	A	1300	1245	0.95
17	A	1170	1121	4.15
18	A	1160	1111	41.60
19	A	1126	1079	82.76
20	A	1090	1045	36.00
21	A	1004	962	16.79
22	A	871	834	10.67
23	A	833	798	0.57
24	A	777	745	22.18
25	A	576	552	17.84
26	A	558	534	4.78
27	A	531	509	42.68
28	A	382	366	2.23
29	A	321	308	149.64
30	A	253	243	0.54
31	A	217	208	3.12
32	A	111	107	1.27
33	A	93	89	0.78

Atom	x (Å)	y (Å)	z (Å)
C1	2.552	-0.244	0.029
H2	2.683	-0.858	-0.870
H3	3.366	0.490	0.073
H4	2.621	-0.895	0.908
C5	1.221	0.469	-0.001
H6	1.083	1.079	0.904
H7	1.161	1.124	-0.886
O8	0.198	-0.526	-0.068
N9	-1.387	1.158	0.061
H10	-0.729	1.851	-0.255
H11	-2.364	1.383	-0.041
C12	-1.109	-0.183	-0.008
O13	-1.959	-1.041	0.020

	C1	H2	H3	H4	C5	H6	H7	O8	N9	H10	H11	C12	O13
C1		1.0957	1.0968	1.0956	1.5104	2.1621	2.1547	2.3733	4.1819	3.9031	5.1787	3.6620	4.5812
H2	1.0957		1.7804	1.7790	2.1566	3.0747	2.4982	2.6323	4.6365	4.3990	5.5835	3.9468	4.7301
H3	1.0968	1.7804		1.7805	2.1457	2.4998	2.4857	3.3299	4.7997	4.3270	5.7996	4.5257	5.5409
H4	1.0956	1.7790	1.7805		2.1551	2.5020	3.0694	2.6382	4.5823	4.4843	5.5618	3.9061	4.6676
C5	1.5104	2.1566	2.1457	2.1551		1.0995	1.1023	1.4290	2.6988	2.4033	3.6999	2.4198	3.5208
H6	2.1621	3.0747	2.4998	2.5020	1.0995		1.7916	2.0740	2.6110	2.2847	3.5864	2.6880	3.8114
H7	2.1547	2.4982	2.4857	3.0694	1.1023	1.7916		2.0780	2.7190	2.1209	3.6341	2.7626	3.9042
O8	2.3733	2.6323	3.3299	2.6382	1.4290	2.0740	2.0780		2.3163	2.5574	3.1945	1.3524	2.2193
N9	4.1819	4.6365	4.7997	4.5823	2.6988	2.6110	2.7190	2.3163		1.0063	1.0071	1.3713	2.2728
H10	3.9031	4.3990	4.3270	4.4843	2.4033	2.2847	2.1209	2.5574	1.0063		1.7139	2.0832	3.1544
H11	5.1787	5.5835	5.7996	5.5618	3.6999	3.5864	3.6341	3.1945	1.0071	1.7139		2.0066	2.4582
C12	3.6620	3.9468	4.5257	3.9061	2.4198	2.6880	2.7626	1.3524	1.3713	2.0832	2.0066		1.2083
O13	4.5812	4.7301	5.5409	4.6676	3.5208	3.8114	3.9042	2.2193	2.2728	3.1544	2.4582	1.2083

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.899	C1	C5	H7	110.139
C1	C5	O8	107.656	H2	C1	H3	108.598
H2	C1	H4	108.555	H2	C1	C5	110.690
H3	C1	H4	108.612	H3	C1	C5	109.760
H4	C1	C5	110.570	C5	O8	C12	120.890
H6	C5	H7	108.917	H6	C5	O8	109.532
H7	C5	O8	109.681	O8	C12	N9	116.513
O8	C12	O13	120.041	N9	C12	O13	123.415
H10	N9	H11	116.692	H10	N9	C12	121.609
H11	N9	C12	114.194

All results from a given calculation for NH₂COOC₂H₅ (Urethane)

using model chemistry: mPW1PW91/aug-cc-pVDZ

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	0.210
2	H	-0.080
3	H	-0.074
4	H	-0.078
5	C	1.071
6	H	-0.325
7	H	-0.386
8	O	-0.555
9	N	-0.024
10	H	0.024
11	H	-0.038
12	C	0.811
13	O	-0.555

	x	y	z	Total
	2.669	4.422	-0.517	5.191
CHELPG
AIM
ESP

	x	y	z
x	10.111	0.250	-0.038
y	0.250	8.363	-0.007
z	-0.038	-0.007	6.327

<r²>	191.672
(<r²>)^1/2	13.845

All results from a given calculation for NH2COOC2H5 (Urethane)

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

All results from a given calculation for NH₂COOC₂H₅ (Urethane)