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	hartrees
Energy at 0K	-359.021248
Energy at 298.15K	-359.014123
HF Energy	-357.511277
Nuclear repulsion energy	256.611447

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3287	3287	30.92
2	A'	3269	3269	4.17
3	A'	3209	3209	15.79
4	A'	1904	1904	764.63
5	A'	1662	1662	5.82
6	A'	1633	1633	8.86
7	A'	1607	1607	182.07
8	A'	1560	1560	110.56
9	A'	1511	1511	104.40
10	A'	1247	1247	26.25
11	A'	1183	1183	284.58
12	A'	1102	1102	18.75
13	A'	1003	1003	6.18
14	A'	840	840	1.77
15	A'	648	648	16.67
16	A'	421	421	7.53
17	A'	250	250	0.53
18	A"	3336	3336	31.11
19	A"	3292	3292	9.51
20	A"	1619	1619	5.05
21	A"	1416	1416	1.53
22	A"	1290	1290	6.19
23	A"	922	922	31.93
24	A"	883	883	3.14
25	A"	272	272	0.62
26	A"	129	129	0.94
27	A"	109	109	1.06

Atom	x (Å)	y (Å)	z (Å)
N1	1.086	-0.254	0.000
O2	0.000	0.505	0.000
O3	2.090	0.349	0.000
O4	0.944	-1.427	0.000
C5	-1.266	-0.179	0.000
C6	-2.315	0.915	0.000
H7	-1.322	-0.804	0.882
H8	-1.322	-0.804	-0.882
H9	-3.303	0.461	0.000
H10	-2.222	1.541	0.882
H11	-2.222	1.541	-0.882

	N1	O2	O3	O4	C5	C6	H7	H8	H9	H10	H11
N1		1.3252	1.1715	1.1811	2.3537	3.5967	2.6227	2.6227	4.4475	3.8660	3.8660
O2	1.3252		2.0962	2.1502	1.4391	2.3512	2.0588	2.0588	3.3037	2.6057	2.6057
O3	1.1715	2.0962		2.1137	3.3979	4.4418	3.7083	3.7083	5.3950	4.5604	4.5604
O4	1.1811	2.1502	2.1137		2.5383	4.0132	2.5099	2.5099	4.6481	4.4284	4.4284
C5	2.3537	1.4391	3.3979	2.5383		1.5153	1.0823	1.0823	2.1353	2.1563	2.1563
C6	3.5967	2.3512	4.4418	4.0132	1.5153		2.1722	2.1722	1.0874	1.0859	1.0859
H7	2.6227	2.0588	3.7083	2.5099	1.0823	2.1722		1.7632	2.5108	2.5120	3.0694
H8	2.6227	2.0588	3.7083	2.5099	1.0823	2.1722	1.7632		2.5108	3.0694	2.5120
H9	4.4475	3.3037	5.3950	4.6481	2.1353	1.0874	2.5108	2.5108		1.7646	1.7646
H10	3.8660	2.6057	4.5604	4.4284	2.1563	1.0859	2.5120	3.0694	1.7646		1.7646
H11	3.8660	2.6057	4.5604	4.4284	2.1563	1.0859	3.0694	2.5120	1.7646	1.7646

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O2	C5	116.675	O2	N1	O3	114.050
O2	N1	O4	118.044	O2	C5	C6	105.437
O2	C5	H7	108.651	O2	C5	H8	108.651
O3	N1	O4	127.905	C5	C6	H9	109.148
C5	C6	H10	110.906	C5	C6	H11	110.906
C6	C5	H7	112.419	C6	C5	H8	112.419
H7	C5	H8	109.088	H9	C6	H10	108.571
H9	C6	H11	108.571	H10	C6	H11	108.677

All results from a given calculation for C₂H₅NO₃ (Nitric acid, ethyl ester)

using model chemistry: CBS-Q

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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All results from a given calculation for C2H5NO3 (Nitric acid, ethyl ester)

using model chemistry: CBS-Q

States and conformations

All results from a given calculation for C₂H₅NO₃ (Nitric acid, ethyl ester)