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	hartrees
Energy at 0K	-359.438693
Energy at 298.15K	-359.446622
HF Energy	-359.438693
Nuclear repulsion energy	252.066779

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3170	3018	11.95
2	A'	3102	2952	10.28
3	A'	3085	2936	11.72
4	A'	1780	1695	455.91
5	A'	1526	1453	3.01
6	A'	1506	1434	7.31
7	A'	1440	1371	14.23
8	A'	1414	1346	109.78
9	A'	1358	1292	182.36
10	A'	1155	1100	14.41
11	A'	1062	1011	76.74
12	A'	956	910	154.40
13	A'	908	864	116.25
14	A'	734	699	8.84
15	A'	585	556	2.34
16	A'	384	366	1.56
17	A'	228	217	0.48
18	A"	3183	3029	21.11
19	A"	3156	3004	2.93
20	A"	1493	1421	9.69
21	A"	1296	1233	0.86
22	A"	1182	1125	4.57
23	A"	826	786	0.03
24	A"	790	752	13.77
25	A"	255	243	0.41
26	A"	131	125	1.05
27	A"	85	81	0.53

Atom	x (Å)	y (Å)	z (Å)
N1	1.099	-0.295	0.000
O2	0.000	0.551	0.000
O3	2.147	0.292	0.000
O4	0.891	-1.486	0.000
C5	-1.275	-0.128	0.000
C6	-2.317	0.966	0.000
H7	-1.339	-0.761	0.887
H8	-1.339	-0.761	-0.887
H9	-3.311	0.511	0.000
H10	-2.228	1.596	0.887
H11	-2.228	1.596	-0.887

	N1	O2	O3	O4	C5	C6	H7	H8	H9	H10	H11
N1		1.3866	1.2012	1.2094	2.3799	3.6414	2.6366	2.6366	4.4826	3.9279	3.9279
O2	1.3866		2.1628	2.2228	1.4442	2.3541	2.0742	2.0742	3.3108	2.6157	2.6157
O3	1.2012	2.1628		2.1773	3.4479	4.5151	3.7489	3.7489	5.4623	4.6506	4.6506
O4	1.2094	2.2228	2.1773		2.5562	4.0374	2.5071	2.5071	4.6515	4.4730	4.4730
C5	2.3799	1.4442	3.4479	2.5562		1.5107	1.0922	1.0922	2.1335	2.1599	2.1599
C6	3.6414	2.3541	4.5151	4.0374	1.5107		2.1739	2.1739	1.0926	1.0916	1.0916
H7	2.6366	2.0742	3.7489	2.5071	1.0922	2.1739		1.7749	2.5082	2.5187	3.0811
H8	2.6366	2.0742	3.7489	2.5071	1.0922	2.1739	1.7749		2.5082	3.0811	2.5187
H9	4.4826	3.3108	5.4623	4.6515	2.1335	1.0926	2.5082	2.5082		1.7710	1.7710
H10	3.9279	2.6157	4.6506	4.4730	2.1599	1.0916	2.5187	3.0811	1.7710		1.7742
H11	3.9279	2.6157	4.6506	4.4730	2.1599	1.0916	3.0811	2.5187	1.7710	1.7742

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O2	C5	114.419	O2	N1	O3	113.199
O2	N1	O4	117.633	O2	C5	C6	105.608
O2	C5	H7	108.938	O2	C5	H8	108.938
O3	N1	O4	129.168	C5	C6	H9	109.015
C5	C6	H10	111.172	C5	C6	H11	111.172
C6	C5	H7	112.275	C6	C5	H8	112.275
H7	C5	H8	108.686	H9	C6	H10	108.346
H9	C6	H11	108.346	H10	C6	H11	108.707

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

using model chemistry: mPW1PW91/6-31+G**

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	-0.051
2	O	-0.026
3	O	-0.093
4	O	-0.115
5	C	-0.053
6	C	-0.603
7	H	0.187
8	H	0.187
9	H	0.183
10	H	0.192
11	H	0.192

	x	y	z	Total
	-3.798	0.250	0.000	3.806
CHELPG
AIM
ESP

	x	y	z
x	8.822	-0.175	0.000
y	-0.175	6.986	0.000
z	0.000	0.000	4.901

<r²>	177.219
(<r²>)^1/2	13.312

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

using model chemistry: mPW1PW91/6-31+G**

States and conformations

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