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	hartrees
Energy at 0K	-209.153748
Energy at 298.15K	-209.160095
HF Energy	-209.153748
Nuclear repulsion energy	121.551087

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3764	3764	51.23
2	A'	3538	3538	6.02
3	A'	3166	3166	10.32
4	A'	3054	3054	5.85
5	A'	1746	1746	248.03
6	A'	1458	1458	28.96
7	A'	1430	1430	66.49
8	A'	1362	1362	0.08
9	A'	1260	1260	89.21
10	A'	1107	1107	172.14
11	A'	1004	1004	33.60
12	A'	880	880	1.19
13	A'	547	547	39.13
14	A'	421	421	1.99
15	A"	3131	3131	5.10
16	A"	1443	1443	8.89
17	A"	1049	1049	5.90
18	A"	839	839	24.07
19	A"	629	629	113.44
20	A"	527	527	19.52
21	A"	122	122	0.43

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.129	0.000
C2	0.925	-1.051	0.000
N3	0.276	1.372	0.000
O4	-1.298	-0.259	0.000
H5	1.970	-0.728	0.000
H6	0.735	-1.674	0.885
H7	0.735	-1.674	-0.885
H8	1.283	1.523	0.000
H9	-1.821	0.557	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4993	1.2734	1.3545	2.1485	2.1381	2.1381	1.8947	1.8702
C2	1.4993		2.5087	2.3595	1.0941	1.0981	1.0981	2.5989	3.1818
N3	1.2734	2.5087		2.2665	2.6985	3.2046	3.2046	1.0187	2.2490
O4	1.3545	2.3595	2.2665		3.3014	2.6296	2.6296	3.1364	0.9694
H5	2.1485	1.0941	2.6985	3.3014		1.7894	1.7894	2.3535	4.0026
H6	2.1381	1.0981	3.2046	2.6296	1.7894		1.7691	3.3616	3.5056
H7	2.1381	1.0981	3.2046	2.6296	1.7894	1.7691		3.3616	3.5056
H8	1.8947	2.5989	1.0187	3.1364	2.3535	3.3616	3.3616		3.2504
H9	1.8702	3.1818	2.2490	0.9694	4.0026	3.5056	3.5056	3.2504

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.915	C1	C2	H6	109.844
C1	C2	H7	109.844	C1	N3	H8	111.017
C1	O4	H9	105.985	C2	C1	N3	129.409
C2	C1	O4	111.440	N3	C1	O4	119.151
H5	C2	H6	109.421	H5	C2	H7	109.421
H6	C2	H7	107.322

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

using model chemistry: B3PW91/daug-cc-pVDZ

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	-0.322
2	C	1.414
3	N	-0.063
4	O	-1.126
5	H	-0.236
6	H	-0.016
7	H	-0.016
8	H	-0.078
9	H	0.442

	x	y	z	Total
	1.109	-1.203	0.000	1.636
CHELPG
AIM
ESP

	x	y	z
x	6.310	0.093	0.000
y	0.093	7.022	0.000
z	0.000	0.000	4.528

<r²>	75.093
(<r²>)^1/2	8.666

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

using model chemistry: B3PW91/daug-cc-pVDZ

States and conformations

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