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	hartrees
Energy at 0K	-321.868876
Energy at 298.15K
HF Energy	-321.868876
Nuclear repulsion energy	244.341967

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3758	3562	48.48
2	A	3639	3449	37.68
3	A	3190	3024	13.85
4	A	3182	3016	14.08
5	A	3103	2941	9.59
6	A	3103	2941	33.46
7	A	3056	2896	24.84
8	A	1856	1759	425.28
9	A	1709	1620	117.00
10	A	1583	1501	4.34
11	A	1570	1488	9.82
12	A	1556	1475	8.68
13	A	1476	1399	14.30
14	A	1439	1364	33.25
15	A	1344	1274	116.67
16	A	1343	1273	263.43
17	A	1192	1129	5.30
18	A	1172	1111	17.05
19	A	1114	1056	34.31
20	A	1102	1044	102.08
21	A	996	944	11.50
22	A	890	843	1.03
23	A	851	806	19.35
24	A	799	757	104.66
25	A	595	564	175.58
26	A	578	548	4.61
27	A	561	532	7.24
28	A	410	389	113.12
29	A	384	364	1.24
30	A	248	235	0.04
31	A	216	205	3.59
32	A	105	100	0.13
33	A	6i	5i	0.39

Atom	x (Å)	y (Å)	z (Å)
C1	2.577	-0.258	0.049
H2	2.700	-0.842	-0.866
H3	3.414	0.440	0.143
H4	2.583	-0.941	0.901
C5	1.256	0.496	0.007
H6	1.109	1.078	0.924
H7	1.250	1.185	-0.849
O8	0.208	-0.507	-0.128
N9	-1.428	1.165	0.054
H10	-0.815	1.871	-0.334
H11	-2.416	1.390	0.069
C12	-1.126	-0.190	0.006
O13	-1.967	-1.072	0.035

	C1	H2	H3	H4	C5	H6	H7	O8	N9	H10	H11	C12	O13
C1		1.0923	1.0945	1.0922	1.5216	2.1693	2.1567	2.3888	4.2501	4.0231	5.2579	3.7038	4.6167
H2	1.0923		1.7814	1.7737	2.1534	3.0693	2.4925	2.6207	4.6811	4.4718	5.6591	3.9777	4.7590
H3	1.0945	1.7814		1.7817	2.1632	2.5163	2.4951	3.3544	4.8967	4.4901	5.9074	4.5857	5.5911
H4	1.0922	1.7737	1.7817		2.1508	2.5002	3.0600	2.6249	4.6087	4.5806	5.5783	3.8888	4.6340
C5	1.5216	2.1534	2.1632	2.1508		1.0955	1.0993	1.4569	2.7663	2.5093	3.7797	2.4787	3.5846
H6	2.1693	3.0693	2.5163	2.5002	1.0955		1.7819	2.1041	2.6825	2.4315	3.6401	2.7278	3.8563
H7	2.1567	2.4925	2.4951	3.0600	1.0993	1.7819		2.1136	2.8257	2.2357	3.7841	2.8748	4.0280
O8	2.3888	2.6207	3.3544	2.6249	1.4569	2.1041	2.1136		2.3458	2.5964	3.2433	1.3773	2.2533
N9	4.2501	4.6811	4.8967	4.6087	2.7663	2.6825	2.8257	2.3458		1.0121	1.0135	1.3889	2.3013
H10	4.0231	4.4718	4.4901	4.5806	2.5093	2.4315	2.2357	2.5964	1.0121		1.7192	2.1115	3.1818
H11	5.2579	5.6591	5.9074	5.5783	3.7797	3.6401	3.7841	3.2433	1.0135	1.7192		2.0405	2.5027
C12	3.7038	3.9777	4.5857	3.8888	2.4787	2.7278	2.8748	1.3773	1.3889	2.1115	2.0405		1.2195
O13	4.6167	4.7590	5.5911	4.6340	3.5846	3.8563	4.0280	2.2533	2.3013	3.1818	2.5027	1.2195

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.918	C1	C5	H7	109.706
C1	C5	O8	106.629	H2	C1	H3	109.103
H2	C1	H4	108.568	H2	C1	C5	109.850
H3	C1	H4	109.138	H3	C1	C5	110.498
H4	C1	C5	109.650	C5	O8	C12	121.965
H6	C5	H7	108.561	H6	C5	O8	110.245
H7	C5	O8	110.786	O8	C12	N9	115.991
O8	C12	O13	120.268	N9	C12	O13	123.702
H10	N9	H11	116.150	H10	N9	C12	122.362
H11	N9	C12	115.393

All results from a given calculation for NH₂COOC₂H₅ (Urethane)

using model chemistry: wB97X-D/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	-0.623
2	H	0.240
3	H	0.209
4	H	0.240
5	C	-0.193
6	H	0.211
7	H	0.210
8	O	-0.536
9	N	-0.834
10	H	0.341
11	H	0.351
12	C	0.910
13	O	-0.526

	x	y	z	Total
	2.329	4.898	-0.000	5.424
CHELPG
AIM
ESP

	x	y	z
x	7.624	0.442	-0.005
y	0.442	6.054	-0.002
z	-0.005	-0.002	3.880

<r²>	194.251
(<r²>)^1/2	13.937

All results from a given calculation for NH2COOC2H5 (Urethane)

using model chemistry: wB97X-D/3-21G*

States and conformations

All results from a given calculation for NH₂COOC₂H₅ (Urethane)