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	hartrees
Energy at 0K	-323.389297
Energy at 298.15K	-323.398310
Nuclear repulsion energy	244.446297

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3589	3568	34.15
2	A	3466	3446	9.95
3	A	3079	3061	15.03
4	A	3075	3057	14.83
5	A	2987	2969	14.34
6	A	2976	2959	27.37
7	A	2905	2888	47.40
8	A	1809	1798	417.43
9	A	1541	1532	120.67
10	A	1444	1435	0.26
11	A	1425	1417	3.32
12	A	1404	1396	6.51
13	A	1364	1356	10.41
14	A	1335	1327	43.62
15	A	1286	1278	277.18
16	A	1245	1238	2.50
17	A	1122	1115	4.83
18	A	1111	1105	11.71
19	A	1069	1063	51.06
20	A	1048	1042	102.05
21	A	962	957	28.24
22	A	832	827	13.93
23	A	806	802	1.51
24	A	738	734	25.63
25	A	559	556	51.50
26	A	536	532	26.22
27	A	527	524	46.59
28	A	407	405	73.80
29	A	367	364	4.11
30	A	254	253	0.55
31	A	209	208	2.29
32	A	115	115	1.11
33	A	87	87	1.22

Atom	x (Å)	y (Å)	z (Å)
C1	2.567	-0.245	0.047
H2	2.718	-0.861	-0.861
H3	3.392	0.492	0.114
H4	2.617	-0.912	0.930
C5	1.228	0.468	-0.005
H6	1.063	1.085	0.906
H7	1.186	1.146	-0.892
O8	0.203	-0.539	-0.105
N9	-1.380	1.179	0.088
H10	-0.747	1.837	-0.372
H11	-2.371	1.392	-0.045
C12	-1.123	-0.183	-0.012
O13	-1.981	-1.046	0.033

	C1	H2	H3	H4	C5	H6	H7	O8	N9	H10	H11	C12	O13
C1		1.1076	1.1081	1.1075	1.5180	2.1838	2.1730	2.3873	4.1963	3.9358	5.2026	3.6905	4.6177
H2	1.1076		1.7984	1.7942	2.1724	3.1062	2.5244	2.6457	4.6750	4.4184	5.6244	3.9912	4.7863
H3	1.1081	1.7984		1.7987	2.1676	2.5310	2.5111	3.3590	4.8217	4.3792	5.8349	4.5666	5.5892
H4	1.1075	1.7942	1.7987		2.1701	2.5307	3.0985	2.6537	4.5894	4.5352	5.5801	3.9250	4.6868
C5	1.5180	2.1724	2.1676	2.1701		1.1126	1.1171	1.4408	2.7048	2.4305	3.7154	2.4391	3.5482
H6	2.1838	3.1062	2.5310	2.5307	1.1126		1.8039	2.0978	2.5783	2.3395	3.5759	2.6882	3.8167
H7	2.1730	2.5244	2.5111	3.0985	1.1171	1.8039		2.1034	2.7475	2.1181	3.6649	2.8057	3.9610
O8	2.3873	2.6457	3.3590	2.6537	1.4408	2.0978	2.1034		2.3440	2.5725	3.2177	1.3755	2.2458
N9	4.1963	4.6750	4.8217	4.5894	2.7048	2.5783	2.7475	2.3440		1.0223	1.0216	1.3897	2.3053
H10	3.9358	4.4184	4.3792	4.5352	2.4305	2.3395	2.1181	2.5725	1.0223		1.7152	2.0859	3.1619
H11	5.2026	5.6244	5.8349	5.5801	3.7154	3.5759	3.6649	3.2177	1.0216	1.7152		2.0096	2.4699
C12	3.6905	3.9912	4.5666	3.9250	2.4391	2.6882	2.8057	1.3755	1.3897	2.0859	2.0096		1.2179
O13	4.6177	4.7863	5.5892	4.6868	3.5482	3.8167	3.9610	2.2458	2.3053	3.1619	2.4699	1.2179

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	111.296	C1	C5	H7	110.176
C1	C5	O8	107.556	H2	C1	H3	108.519
H2	C1	H4	108.189	H2	C1	C5	110.696
H3	C1	H4	108.556	H3	C1	C5	110.291
H4	C1	C5	110.519	C5	O8	C12	119.993
H6	C5	H7	108.000	H6	C5	O8	109.820
H7	C5	O8	109.997	O8	C12	N9	115.925
O8	C12	O13	119.867	N9	C12	O13	124.143
H10	N9	H11	114.106	H10	N9	C12	118.934
H11	N9	C12	111.996

All results from a given calculation for NH₂COOC₂H₅ (Urethane)

using model chemistry: PBEPBE/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	-0.049
2	H	0.052
3	H	0.036
4	H	0.054
5	C	0.020
6	H	0.040
7	H	0.031
8	O	-0.221
9	N	-0.114
10	H	0.095
11	H	0.107
12	C	0.183
13	O	-0.234

	x	y	z	Total
	2.102	3.963	-0.679	4.537
CHELPG
AIM
ESP

	x	y	z
x	9.325	0.215	-0.087
y	0.215	7.249	-0.116
z	-0.087	-0.116	5.063

<r²>	193.730
(<r²>)^1/2	13.919

All results from a given calculation for NH2COOC2H5 (Urethane)

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

All results from a given calculation for NH₂COOC₂H₅ (Urethane)