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	hartrees
Energy at 0K	-357.743951
Energy at 298.15K	-357.751822
HF Energy	-357.743951
Nuclear repulsion energy	253.107802

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3092	3043	4.12
2	A'	2998	2950	6.57
3	A'	2974	2926	8.76
4	A'	1794	1765	318.73
5	A'	1449	1425	3.98
6	A'	1421	1399	5.04
7	A'	1384	1362	126.43
8	A'	1340	1319	58.01
9	A'	1289	1268	62.41
10	A'	1126	1108	20.96
11	A'	1074	1057	41.27
12	A'	917	903	58.95
13	A'	869	855	176.15
14	A'	714	703	16.40
15	A'	576	566	0.08
16	A'	383	376	1.07
17	A'	227	223	0.44
18	A"	3090	3041	7.02
19	A"	3018	2970	8.23
20	A"	1408	1386	8.75
21	A"	1230	1210	0.84
22	A"	1133	1115	4.27
23	A"	788	775	0.61
24	A"	772	759	12.92
25	A"	254	250	0.31
26	A"	148	145	0.56
27	A"	83	81	0.24

Atom	x (Å)	y (Å)	z (Å)
N1	1.095	-0.301	0.000
O2	0.000	0.576	0.000
O3	2.148	0.269	0.000
O4	0.842	-1.481	0.000
C5	-1.242	-0.109	0.000
C6	-2.300	0.952	0.000
H7	-1.299	-0.765	0.889
H8	-1.299	-0.765	-0.889
H9	-3.296	0.483	0.000
H10	-2.219	1.591	0.893
H11	-2.219	1.591	-0.893

	N1	O2	O3	O4	C5	C6	H7	H8	H9	H10	H11
N1		1.4034	1.1975	1.2064	2.3454	3.6193	2.5956	2.5956	4.4610	3.9198	3.9198
O2	1.4034		2.1704	2.2225	1.4188	2.3307	2.0677	2.0677	3.2977	2.5986	2.5986
O3	1.1975	2.1704		2.1835	3.4118	4.5009	3.7071	3.7071	5.4490	4.6502	4.6502
O4	1.2064	2.2225	2.1835		2.4948	3.9734	2.4259	2.4259	4.5802	4.4276	4.4276
C5	2.3454	1.4188	3.4118	2.4948		1.4982	1.1057	1.1057	2.1376	2.1548	2.1548
C6	3.6193	2.3307	4.5009	3.9734	1.4982		2.1766	2.1766	1.1008	1.1011	1.1011
H7	2.5956	2.0677	3.7071	2.4259	1.1057	2.1766		1.7774	2.5169	2.5294	3.0936
H8	2.5956	2.0677	3.7071	2.4259	1.1057	2.1766	1.7774		2.5169	3.0936	2.5294
H9	4.4610	3.2977	5.4490	4.5802	2.1376	1.1008	2.5169	2.5169		1.7848	1.7848
H10	3.9198	2.5986	4.6502	4.4276	2.1548	1.1011	2.5294	3.0936	1.7848		1.7851
H11	3.9198	2.5986	4.6502	4.4276	2.1548	1.1011	3.0936	2.5294	1.7848	1.7851

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O2	C5	112.413	O2	N1	O3	112.887
O2	N1	O4	116.565	O2	C5	C6	106.038
O2	C5	H7	109.349	O2	C5	H8	109.349
O3	N1	O4	130.548	C5	C6	H9	109.722
C5	C6	H10	111.068	C5	C6	H11	111.068
C6	C5	H7	112.549	C6	C5	H8	112.549
H7	C5	H8	106.971	H9	C6	H10	108.296
H9	C6	H11	108.296	H10	C6	H11	108.303

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

using model chemistry: LSDA/6-31G(2df,p)

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	N	0.658
2	O	-0.225
3	O	-0.318
4	O	-0.315
5	C	-0.132
6	C	-0.511
7	H	0.162
8	H	0.162
9	H	0.169
10	H	0.175
11	H	0.175

	x	y	z	Total
	-3.111	0.278	0.000	3.123
CHELPG
AIM
ESP

	x	y	z
x	8.729	-0.345	0.000
y	-0.345	6.419	0.000
z	0.000	0.000	4.722

<r²>	174.386
(<r²>)^1/2	13.206

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

using model chemistry: LSDA/6-31G(2df,p)

States and conformations

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