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	hartrees
Energy at 0K	-323.705048
Energy at 298.15K	-323.714160
Nuclear repulsion energy	246.814232

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3739	3600	32.91
2	A	3623	3488	20.89
3	A	3141	3024	26.90
4	A	3131	3014	24.64
5	A	3062	2948	28.06
6	A	3055	2941	17.06
7	A	3002	2890	47.63
8	A	1864	1794	537.88
9	A	1668	1606	139.80
10	A	1537	1479	1.39
11	A	1513	1457	4.78
12	A	1496	1440	8.59
13	A	1440	1386	8.31
14	A	1411	1358	36.12
15	A	1348	1298	374.88
16	A	1322	1273	2.40
17	A	1186	1142	5.36
18	A	1165	1122	28.68
19	A	1116	1075	88.41
20	A	1101	1060	63.74
21	A	997	960	16.48
22	A	867	835	14.40
23	A	843	812	0.78
24	A	780	751	31.44
25	A	579	558	16.73
26	A	555	535	3.49
27	A	534	514	67.92
28	A	383	369	10.27
29	A	353	340	168.79
30	A	265	255	0.38
31	A	217	209	2.96
32	A	112	108	0.62
33	A	89	86	1.68

Atom	x (Å)	y (Å)	z (Å)
C1	2.551	-0.245	0.047
H2	2.694	-0.862	-0.842
H3	3.371	0.475	0.106
H4	2.596	-0.894	0.924
C5	1.223	0.474	-0.011
H6	1.072	1.089	0.883
H7	1.186	1.127	-0.895
O8	0.200	-0.517	-0.097
N9	-1.393	1.156	0.070
H10	-0.755	1.852	-0.276
H11	-2.371	1.378	-0.009
C12	-1.112	-0.187	-0.010
O13	-1.951	-1.046	0.030

	C1	H2	H3	H4	C5	H6	H7	O8	N9	H10	H11	C12	O13
C1		1.0920	1.0935	1.0919	1.5108	2.1601	2.1525	2.3706	4.1852	3.9274	5.1827	3.6640	4.5724
H2	1.0920		1.7736	1.7696	2.1539	3.0687	2.4968	2.6259	4.6486	4.4247	5.6008	3.9547	4.7301
H3	1.0935	1.7736		1.7738	2.1510	2.5036	2.4901	3.3288	4.8125	4.3656	5.8136	4.5335	5.5358
H4	1.0919	1.7696	1.7738		2.1519	2.5014	3.0630	2.6313	4.5655	4.4947	5.5410	3.8890	4.6364
C5	1.5108	2.1539	2.1510	2.1519		1.0962	1.0995	1.4270	2.7048	2.4246	3.7061	2.4272	3.5197
H6	2.1601	3.0687	2.5036	2.5014	1.0962		1.7824	2.0736	2.5963	2.2933	3.5681	2.6823	3.7979
H7	2.1525	2.4968	2.4901	3.0630	1.0995	1.7824		2.0768	2.7536	2.1619	3.6741	2.7912	3.9268
O8	2.3706	2.6259	3.3288	2.6313	1.4270	2.0736	2.0768		2.3164	2.5603	3.1955	1.3563	2.2189
N9	4.1852	4.6486	4.8125	4.5655	2.7048	2.5963	2.7536	2.3164		1.0054	1.0059	1.3739	2.2724
H10	3.9274	4.4247	4.3656	4.4947	2.4246	2.2933	2.1619	2.5603	1.0054		1.7053	2.0863	3.1502
H11	5.1827	5.6008	5.8136	5.5410	3.7061	3.5681	3.6741	3.1955	1.0059	1.7053		2.0081	2.4611
C12	3.6640	3.9547	4.5335	3.8890	2.4272	2.6823	2.7912	1.3563	1.3739	2.0863	2.0081		1.2017
O13	4.5724	4.7301	5.5358	4.6364	3.5197	3.7979	3.9268	2.2189	2.2724	3.1502	2.4611	1.2017

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.906	C1	C5	H7	110.099
C1	C5	O8	107.557	H2	C1	H3	108.491
H2	C1	H4	108.251	H2	C1	C5	110.657
H3	C1	H4	108.519	H3	C1	C5	110.343
H4	C1	C5	110.508	C5	O8	C12	121.368
H6	C5	H7	108.541	H6	C5	O8	109.838
H7	C5	O8	109.896	O8	C12	N9	116.082
O8	C12	O13	120.194	N9	C12	O13	123.692
H10	N9	H11	115.959	H10	N9	C12	121.768
H11	N9	C12	114.199

All results from a given calculation for NH₂COOC₂H₅ (Urethane)

using model chemistry: B3PW91/6-311G*

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	-0.656
2	H	0.239
3	H	0.222
4	H	0.241
5	C	-0.288
6	H	0.226
7	H	0.205
8	O	-0.300
9	N	-0.806
10	H	0.360
11	H	0.368
12	C	0.563
13	O	-0.372

	x	y	z	Total
	2.325	4.438	-0.596	5.045
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	191.333
(<r²>)^1/2	13.832

All results from a given calculation for NH2COOC2H5 (Urethane)

using model chemistry: B3PW91/6-311G*

States and conformations

All results from a given calculation for NH₂COOC₂H₅ (Urethane)