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	hartrees
Energy at 0K	-209.259784
Energy at 298.15K	-209.266100
HF Energy	-209.259784
Nuclear repulsion energy	121.486145

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3718	3718	36.11
2	A'	3495	3495	1.14
3	A'	3139	3139	17.35
4	A'	3044	3044	8.23
5	A'	1735	1735	218.37
6	A'	1497	1497	23.54
7	A'	1439	1439	57.39
8	A'	1388	1388	2.62
9	A'	1262	1262	94.84
10	A'	1100	1100	169.24
11	A'	1011	1011	54.21
12	A'	865	865	1.77
13	A'	537	537	43.23
14	A'	408	408	1.69
15	A"	3107	3107	10.65
16	A"	1485	1485	8.72
17	A"	1068	1068	6.06
18	A"	842	842	21.87
19	A"	634	634	133.51
20	A"	513	513	15.99
21	A"	123	123	0.93

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.132	0.000
C2	0.951	-1.033	0.000
N3	0.239	1.381	0.000
O4	-1.290	-0.293	0.000
H5	1.986	-0.693	0.000
H6	0.772	-1.655	0.881
H7	0.772	-1.655	-0.881
H8	1.242	1.561	0.000
H9	-1.826	0.517	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.5039	1.2715	1.3584	2.1508	2.1368	2.1368	1.8928	1.8664
C2	1.5039		2.5169	2.3602	1.0900	1.0933	1.0933	2.6103	3.1805
N3	1.2715	2.5169		2.2670	2.7119	3.2058	3.2058	1.0187	2.2384
O4	1.3584	2.3602	2.2670		3.3010	2.6240	2.6240	3.1378	0.9712
H5	2.1508	1.0900	2.7119	3.3010		1.7823	1.7823	2.3736	4.0000
H6	2.1368	1.0933	3.2058	2.6240	1.7823		1.7628	3.3672	3.4993
H7	2.1368	1.0933	3.2058	2.6240	1.7823	1.7628		3.3672	3.4993
H8	1.8928	2.6103	1.0187	3.1378	2.3736	3.3672	3.3672		3.2404
H9	1.8664	3.1805	2.2384	0.9712	4.0000	3.4993	3.4993	3.2404

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.021	C1	C2	H6	109.706
C1	C2	H7	109.706	C1	N3	H8	111.000
C1	O4	H9	105.270	C2	C1	N3	129.960
C2	C1	O4	110.990	N3	C1	O4	119.050
H5	C2	H6	109.440	H5	C2	H7	109.440
H6	C2	H7	107.456

All results from a given calculation for CH₃C(OH)=NH (Ethaninidic acid)

using model chemistry: TPSSh/6-311G**

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	C	0.235
2	C	-0.272
3	N	-0.438
4	O	-0.341
5	H	0.114
6	H	0.138
7	H	0.138
8	H	0.172
9	H	0.254

	x	y	z	Total
	1.140	-0.977	0.000	1.501
CHELPG
AIM
ESP

	x	y	z
x	5.447	0.135	0.000
y	0.135	6.026	0.000
z	0.000	0.000	3.329

<r²>	74.927
(<r²>)^1/2	8.656

All results from a given calculation for CH3C(OH)=NH (Ethaninidic acid)

using model chemistry: TPSSh/6-311G**

States and conformations

All results from a given calculation for CH₃C(OH)=NH (Ethaninidic acid)