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	hartrees
Energy at 0K	-321.721152
Energy at 298.15K	-321.730584
Nuclear repulsion energy	245.862420

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4014	3624	66.39
2	A	3876	3500	61.21
3	A	3309	2987	31.99
4	A	3285	2966	28.18
5	A	3253	2937	33.17
6	A	3211	2899	21.93
7	A	3202	2891	29.69
8	A	1901	1716	693.34
9	A	1827	1650	139.92
10	A	1687	1523	3.60
11	A	1656	1495	6.40
12	A	1640	1481	6.25
13	A	1588	1434	6.33
14	A	1565	1413	39.63
15	A	1479	1335	489.55
16	A	1436	1297	0.09
17	A	1297	1171	10.03
18	A	1260	1137	15.50
19	A	1207	1090	57.30
20	A	1202	1085	122.98
21	A	1074	969	7.84
22	A	928	838	0.18
23	A	912	823	15.01
24	A	854	771	207.27
25	A	659	595	219.54
26	A	617	557	6.29
27	A	590	533	18.98
28	A	468	423	96.47
29	A	396	357	2.61
30	A	263	237	0.26
31	A	216	195	3.91
32	A	99	89	0.43
33	A	73	66	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	2.566	-0.269	0.000
H2	2.622	-0.900	-0.876
H3	3.413	0.407	0.001
H4	2.622	-0.899	0.877
C5	1.271	0.512	-0.000
H6	1.188	1.134	0.883
H7	1.189	1.133	-0.884
O8	0.205	-0.464	-0.001
N9	-1.463	1.131	0.000
H10	-0.816	1.877	-0.001
H11	-2.430	1.345	0.001
C12	-1.120	-0.184	-0.000
O13	-1.936	-1.082	0.000

	C1	H2	H3	H4	C5	H6	H7	O8	N9	H10	H11	C12	O13
C1		1.0811	1.0839	1.0811	1.5123	2.1551	2.1552	2.3691	4.2649	4.0053	5.2503	3.6867	4.5751
H2	1.0811		1.7610	1.7529	2.1415	3.0470	2.4875	2.6077	4.6453	4.5054	5.5977	3.9093	4.6457
H3	1.0839	1.7610		1.7610	2.1446	2.5013	2.5014	3.3243	4.9293	4.4771	5.9181	4.5713	5.5529
H4	1.0811	1.7529	1.7610		2.1415	2.4873	3.0471	2.6079	4.6445	4.5049	5.5968	3.9088	4.6451
C5	1.5123	2.1415	2.1446	2.1415		1.0831	1.0831	1.4455	2.8029	2.4936	3.7938	2.4903	3.5820
H6	2.1551	3.0470	2.5013	2.4873	1.0831		1.7669	2.0734	2.7941	2.3129	3.7305	2.8005	3.9310
H7	2.1552	2.4875	2.5014	3.0471	1.0831	1.7669		2.0733	2.7952	2.3136	3.7316	2.8012	3.9316
O8	2.3691	2.6077	3.3243	2.6079	1.4455	2.0734	2.0733		2.3071	2.5537	3.1959	1.3538	2.2287
N9	4.2649	4.6453	4.9293	4.6445	2.8029	2.7941	2.7952	2.3071		0.9879	0.9908	1.3587	2.2631
H10	4.0053	4.5054	4.4771	4.5049	2.4936	2.3129	2.3136	2.5537	0.9879		1.7000	2.0836	3.1646
H11	5.2503	5.5977	5.9181	5.5968	3.7938	3.7305	3.7316	3.1959	0.9908	1.7000		2.0135	2.4768
C12	3.6867	3.9093	4.5713	3.9088	2.4903	2.8005	2.8012	1.3538	1.3587	2.0836	2.0135		1.2139
O13	4.5751	4.6457	5.5529	4.6451	3.5820	3.9310	3.9316	2.2287	2.2631	3.1646	2.4768	1.2139

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	111.191	C1	C5	H7	111.200
C1	C5	O8	106.421	H2	C1	H3	108.857
H2	C1	H4	108.335	H2	C1	C5	110.225
H3	C1	H4	108.858	H3	C1	C5	110.296
H4	C1	C5	110.223	C5	O8	C12	125.611
H6	C5	H7	109.310	H6	C5	O8	109.335
H7	C5	O8	109.320	O8	C12	N9	116.540
O8	C12	O13	120.350	N9	C12	O13	123.110
H10	N9	H11	118.440	H10	N9	C12	124.466
H11	N9	C12	117.093

All results from a given calculation for NH₂COOC₂H₅ (Urethane)

using model chemistry: HF/6-31G

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	CHELPG
1	C	-0.449	-0.344
2	H	0.189	0.114
3	H	0.155	0.055
4	H	0.189	0.114
5	C	0.007	0.636
6	H	0.167	-0.059
7	H	0.167	-0.059
8	O	-0.725	-0.783
9	N	-0.947	-1.162
10	H	0.388	0.438
11	H	0.402	0.459
12	C	1.036	1.373
13	O	-0.580	-0.784

	x	y	z	Total
	2.957	5.712	-0.001	6.432
CHELPG	2.985	5.699	-0.001	6.434
AIM
ESP

	x	y	z
x	7.291	0.551	-0.001
y	0.551	6.141	-0.000
z	-0.001	-0.000	4.111

<r²>	194.744
(<r²>)^1/2	13.955

All results from a given calculation for NH2COOC2H5 (Urethane)

using model chemistry: HF/6-31G

States and conformations

All results from a given calculation for NH₂COOC₂H₅ (Urethane)