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	hartrees
Energy at 0K	-322.005262
Energy at 298.15K	-322.014691
Nuclear repulsion energy	249.307811

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3956	3602	57.55
2	A	3832	3489	47.52
3	A	3251	2960	41.61
4	A	3236	2946	34.89
5	A	3204	2917	16.94
6	A	3173	2889	19.16
7	A	3155	2873	43.74
8	A	1961	1785	766.93
9	A	1779	1619	149.59
10	A	1652	1504	1.35
11	A	1618	1473	0.77
12	A	1599	1456	5.60
13	A	1566	1426	14.48
14	A	1531	1394	30.34
15	A	1475	1343	457.71
16	A	1427	1299	1.29
17	A	1287	1171	5.44
18	A	1269	1155	84.20
19	A	1217	1108	116.81
20	A	1190	1083	12.82
21	A	1062	967	4.46
22	A	938	854	10.08
23	A	898	818	0.69
24	A	875	797	43.70
25	A	632	575	19.35
26	A	604	550	6.59
27	A	561	511	56.66
28	A	407	370	1.94
29	A	354	323	171.38
30	A	277	252	0.47
31	A	230	209	2.98
32	A	109	100	0.55
33	A	96	88	1.80

Atom	x (Å)	y (Å)	z (Å)
C1	2.541	-0.246	0.029
H2	2.662	-0.845	-0.864
H3	3.353	0.469	0.080
H4	2.597	-0.898	0.890
C5	1.218	0.484	0.003
H6	1.093	1.081	0.898
H7	1.170	1.138	-0.862
O8	0.194	-0.485	-0.074
N9	-1.421	1.130	0.058
H10	-0.797	1.833	-0.246
H11	-2.389	1.321	-0.035
C12	-1.096	-0.191	-0.006
O13	-1.908	-1.052	0.022

	C1	H2	H3	H4	C5	H6	H7	O8	N9	H10	H11	C12	O13
C1		1.0819	1.0835	1.0818	1.5114	2.1477	2.1419	2.3615	4.1946	3.9420	5.1736	3.6379	4.5217
H2	1.0819		1.7597	1.7560	2.1458	3.0456	2.4818	2.6164	4.6290	4.4183	5.5584	3.9101	4.6598
H3	1.0835	1.7597		1.7599	2.1371	2.4807	2.4700	3.3042	4.8204	4.3809	5.8067	4.4993	5.4776
H4	1.0818	1.7560	1.7599		2.1446	2.4852	3.0416	2.6218	4.5772	4.5018	5.5353	3.8657	4.5907
C5	1.5114	2.1458	2.1371	2.1446		1.0830	1.0854	1.4123	2.7177	2.4374	3.7031	2.4107	3.4834
H6	2.1477	3.0456	2.4807	2.4852	1.0830		1.7630	2.0505	2.6510	2.3335	3.6128	2.6882	3.7846
H7	2.1419	2.4818	2.4700	3.0416	1.0854	1.7630		2.0523	2.7506	2.1758	3.6594	2.7636	3.8806
O8	2.3615	2.6164	3.3042	2.6218	1.4123	2.0505	2.0523		2.2884	2.5273	3.1522	1.3251	2.1793
N9	4.1946	4.6290	4.8204	4.5772	2.7177	2.6510	2.7506	2.2884		0.9882	0.9909	1.3620	2.2366
H10	3.9420	4.4183	4.3809	4.5018	2.4374	2.3335	2.1758	2.5273	0.9882		1.6862	2.0601	3.1038
H11	5.1736	5.5584	5.8067	5.5353	3.7031	3.6128	3.6594	3.1522	0.9909	1.6862		1.9893	2.4221
C12	3.6379	3.9101	4.4993	3.8657	2.4107	2.6882	2.7636	1.3251	1.3620	2.0601	1.9893		1.1842
O13	4.5217	4.6598	5.4776	4.5907	3.4834	3.7846	3.8806	2.1793	2.2366	3.1038	2.4221	1.1842

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.664	C1	C5	H7	110.057
C1	C5	O8	107.695	H2	C1	H3	108.711
H2	C1	H4	108.497	H2	C1	C5	110.576
H3	C1	H4	108.731	H3	C1	C5	109.784
H4	C1	C5	110.492	C5	O8	C12	123.407
H6	C5	H7	108.789	H6	C5	O8	109.813
H7	C5	O8	109.814	O8	C12	N9	116.767
O8	C12	O13	120.466	N9	C12	O13	122.750
H10	N9	H11	116.852	H10	N9	C12	121.637
H11	N9	C12	114.523

All results from a given calculation for NH₂COOC₂H₅ (Urethane)

using model chemistry: HF/aug-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	-0.982
2	H	0.283
3	H	0.311
4	H	0.285
5	C	-0.088
6	H	0.325
7	H	0.315
8	O	-0.237
9	N	-0.241
10	H	0.180
11	H	0.134
12	C	0.451
13	O	-0.736

	x	y	z	Total
	2.764	4.636	-0.534	5.424
CHELPG
AIM
ESP

	x	y	z
x	8.800	0.233	-0.031
y	0.233	7.479	-0.007
z	-0.031	-0.007	5.886

<r²>	189.382
(<r²>)^1/2	13.762

All results from a given calculation for NH2COOC2H5 (Urethane)

using model chemistry: HF/aug-cc-pVTZ

States and conformations

All results from a given calculation for NH₂COOC₂H₅ (Urethane)