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	hartrees
Energy at 0K	-359.556652
Energy at 298.15K	-359.564618
HF Energy	-359.556652
Nuclear repulsion energy	253.093391

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3147	3018	12.99
2	A'	3080	2954	10.69
3	A'	3069	2944	10.42
4	A'	1774	1702	444.34
5	A'	1523	1461	2.90
6	A'	1499	1437	5.95
7	A'	1432	1373	17.78
8	A'	1409	1351	68.73
9	A'	1353	1298	202.50
10	A'	1155	1108	13.59
11	A'	1064	1020	69.59
12	A'	950	911	133.24
13	A'	910	873	148.04
14	A'	737	707	16.03
15	A'	589	565	1.43
16	A'	384	368	0.98
17	A'	229	220	0.47
18	A"	3156	3027	23.07
19	A"	3125	2997	3.92
20	A"	1485	1425	7.53
21	A"	1299	1246	0.87
22	A"	1182	1134	3.96
23	A"	827	793	0.42
24	A"	806	773	15.42
25	A"	253	243	0.41
26	A"	133	128	0.77
27	A"	85	82	0.46

Atom	x (Å)	y (Å)	z (Å)
N1	1.100	-0.294	0.000
O2	0.000	0.555	0.000
O3	2.138	0.291	0.000
O4	0.889	-1.475	0.000
C5	-1.266	-0.127	0.000
C6	-2.317	0.952	0.000
H7	-1.330	-0.761	0.884
H8	-1.330	-0.761	-0.884
H9	-3.303	0.489	0.000
H10	-2.234	1.582	0.884
H11	-2.234	1.582	-0.884

	N1	O2	O3	O4	C5	C6	H7	H8	H9	H10	H11
N1		1.3896	1.1913	1.1995	2.3719	3.6375	2.6276	2.6276	4.4727	3.9266	3.9266
O2	1.3896		2.1546	2.2156	1.4373	2.3508	2.0686	2.0686	3.3039	2.6129	2.6129
O3	1.1913	2.1546		2.1627	3.4294	4.5041	3.7302	3.7302	5.4452	4.6438	4.6438
O4	1.1995	2.2156	2.1627		2.5418	4.0212	2.4929	2.4929	4.6297	4.4586	4.4586
C5	2.3719	1.4373	3.4294	2.5418		1.5065	1.0895	1.0895	2.1287	2.1537	2.1537
C6	3.6375	2.3508	4.5041	4.0212	1.5065		2.1657	2.1657	1.0896	1.0887	1.0887
H7	2.6276	2.0686	3.7302	2.4929	1.0895	2.1657		1.7672	2.4976	2.5111	3.0710
H8	2.6276	2.0686	3.7302	2.4929	1.0895	2.1657	1.7672		2.4976	3.0710	2.5111
H9	4.4727	3.3039	5.4452	4.6297	2.1287	1.0896	2.4976	2.4976		1.7662	1.7662
H10	3.9266	2.6129	4.6438	4.4586	2.1537	1.0887	2.5111	3.0710	1.7662		1.7686
H11	3.9266	2.6129	4.6438	4.4586	2.1537	1.0887	3.0710	2.5111	1.7662	1.7686

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O2	C5	114.074	O2	N1	O3	112.969
O2	N1	O4	117.495	O2	C5	C6	105.967
O2	C5	H7	109.132	O2	C5	H8	109.132
O3	N1	O4	129.536	C5	C6	H9	109.106
C5	C6	H10	111.156	C5	C6	H11	111.156
C6	C5	H7	112.073	C6	C5	H8	112.073
H7	C5	H8	108.385	H9	C6	H10	108.355
H9	C6	H11	108.355	H10	C6	H11	108.629

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

using model chemistry: mPW1PW91/cc-pVTZ

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	0.479
2	O	-0.206
3	O	-0.245
4	O	-0.272
5	C	0.021
6	C	-0.252
7	H	0.093
8	H	0.093
9	H	0.090
10	H	0.099
11	H	0.099

	x	y	z	Total
	-3.432	0.250	0.000	3.441
CHELPG
AIM
ESP

	x	y	z
x	8.747	-0.194	0.000
y	-0.194	6.738	0.000
z	0.000	0.000	4.788

<r²>	175.873
(<r²>)^1/2	13.262

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

using model chemistry: mPW1PW91/cc-pVTZ

States and conformations

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