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	hartrees
Energy at 0K	-207.933998
Energy at 298.15K	-207.940311
HF Energy	-207.933998
Nuclear repulsion energy	121.010174

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3539	3386	16.78
2	A'	3447	3297	1.70
3	A'	3196	3058	9.21
4	A'	3097	2963	2.75
5	A'	1769	1692	149.06
6	A'	1541	1474	34.23
7	A'	1461	1398	64.28
8	A'	1433	1371	5.12
9	A'	1242	1188	109.93
10	A'	1083	1036	151.72
11	A'	1016	972	102.07
12	A'	860	823	1.25
13	A'	535	511	45.31
14	A'	397	380	3.19
15	A"	3164	3027	3.80
16	A"	1537	1471	10.53
17	A"	1114	1066	17.28
18	A"	860	823	34.67
19	A"	660	631	168.39
20	A"	526	504	24.86
21	A"	113	108	1.91

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.138	0.000
C2	1.041	-0.943	0.000
N3	0.112	1.399	0.000
O4	-1.258	-0.421	0.000
H5	2.045	-0.522	0.000
H6	0.907	-1.575	0.881
H7	0.907	-1.575	-0.881
H8	1.076	1.746	0.000
H9	-1.902	0.334	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.5008	1.2665	1.3762	2.1491	2.1285	2.1285	1.9357	1.9121
C2	1.5008		2.5201	2.3572	1.0890	1.0921	1.0921	2.6901	3.2082
N3	1.2665	2.5201		2.2780	2.7259	3.2019	3.2019	1.0252	2.2783
O4	1.3762	2.3572	2.2780		3.3045	2.6061	2.6061	3.1853	0.9925
H5	2.1491	1.0890	2.7259	3.3045		1.7832	1.7832	2.4671	4.0391
H6	2.1285	1.0921	3.2019	2.6061	1.7832		1.7621	3.4402	3.5082
H7	2.1285	1.0921	3.2019	2.6061	1.7832	1.7621		3.4402	3.5082
H8	1.9357	2.6901	1.0252	3.1853	2.4671	3.4402	3.4402		3.2965
H9	1.9121	3.2082	2.2783	0.9925	4.0391	3.5082	3.5082	3.2965

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.174	C1	C2	H6	109.338
C1	C2	H7	109.338	C1	N3	H8	114.866
C1	O4	H9	106.525	C2	C1	N3	131.018
C2	C1	O4	109.959	N3	C1	O4	119.023
H5	C2	H6	109.681	H5	C2	H7	109.681
H6	C2	H7	107.553

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

using model chemistry: B1B95/3-21G

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	0.511
2	C	-0.653
3	N	-0.641
4	O	-0.576
5	H	0.215
6	H	0.251
7	H	0.251
8	H	0.268
9	H	0.374

	x	y	z	Total
	1.397	-0.484	0.000	1.479
CHELPG
AIM
ESP

	x	y	z
x	4.672	0.244	0.000
y	0.244	5.194	0.000
z	0.000	0.000	2.365

<r²>	75.087
(<r²>)^1/2	8.665

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

using model chemistry: B1B95/3-21G

States and conformations

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