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	hartrees
Energy at 0K	-209.066167
Energy at 298.15K	-209.072538
HF Energy	-209.066167
Nuclear repulsion energy	120.953104

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3675	3478	29.60
2	A'	3545	3356	4.63
3	A'	3201	3030	11.54
4	A'	3091	2926	4.93
5	A'	1770	1676	193.31
6	A'	1531	1449	31.16
7	A'	1476	1397	65.02
8	A'	1436	1360	4.47
9	A'	1254	1187	110.86
10	A'	1094	1035	159.58
11	A'	1036	980	90.54
12	A'	890	843	1.30
13	A'	550	521	46.47
14	A'	424	401	3.34
15	A"	3174	3004	5.04
16	A"	1521	1440	11.96
17	A"	1114	1054	16.10
18	A"	867	821	41.90
19	A"	659	624	201.36
20	A"	537	508	22.49
21	A"	118	112	1.59

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.129	0.000
C2	1.028	-0.956	0.000
N3	0.137	1.398	0.000
O4	-1.269	-0.396	0.000
H5	2.037	-0.542	0.000
H6	0.900	-1.591	0.880
H7	0.900	-1.591	-0.880
H8	1.101	1.727	0.000
H9	-1.914	0.338	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4947	1.2764	1.3732	2.1446	2.1315	2.1315	1.9406	1.9254
C2	1.4947		2.5170	2.3642	1.0902	1.0930	1.0930	2.6838	3.2142
N3	1.2764	2.5170		2.2793	2.7156	3.2082	3.2082	1.0188	2.3086
O4	1.3732	2.3642	2.2793		3.3089	2.6279	2.6279	3.1819	0.9774
H5	2.1446	1.0902	2.7156	3.3089		1.7798	1.7798	2.4545	4.0477
H6	2.1315	1.0930	3.2082	2.6279	1.7798		1.7602	3.4388	3.5234
H7	2.1315	1.0930	3.2082	2.6279	1.7798	1.7602		3.4388	3.5234
H8	1.9406	2.6838	1.0188	3.1819	2.4545	3.4388	3.4388		3.3197
H9	1.9254	3.2142	2.3086	0.9774	4.0477	3.5234	3.5234	3.3197

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.164	C1	C2	H6	109.943
C1	C2	H7	109.943	C1	N3	H8	114.988
C1	O4	H9	108.821	C2	C1	N3	130.381
C2	C1	O4	110.978	N3	C1	O4	118.642
H5	C2	H6	109.224	H5	C2	H7	109.224
H6	C2	H7	107.255

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

using model chemistry: mPW1PW91/6-31G

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	0.380
2	C	-0.514
3	N	-0.550
4	O	-0.591
5	H	0.174
6	H	0.210
7	H	0.210
8	H	0.281
9	H	0.400

	x	y	z	Total
	1.577	-0.651	0.000	1.706
CHELPG
AIM
ESP

	x	y	z
x	4.910	0.270	0.000
y	0.270	5.659	0.000
z	0.000	0.000	2.646

<r²>	75.445
(<r²>)^1/2	8.686

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

using model chemistry: mPW1PW91/6-31G

States and conformations

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