CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS	¹A^'

Energy calculated at MP2/6-31+G**

	hartrees
Energy at 0K	-288.095469
Energy at 298.15K
HF Energy	-287.138935
Nuclear repulsion energy	263.938530

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at MP2/6-31+G**

Rotational Constants (cm^-1) from geometry optimized at MP2/6-31+G**

A	B	C
0.25620	0.06759	0.05918

See section I.F.4 to change rotational constant units

Geometric Data calculated at MP2/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-0.153	-0.159	0.000
O2	1.118	-0.794	0.000
H3	1.791	-0.083	0.000
C4	-0.276	-0.225	2.458
C5	-0.276	-0.225	-2.458
C6	-0.276	0.643	1.211
C7	-0.276	0.643	-1.211
H8	0.659	-0.774	2.550
H9	0.659	-0.774	-2.550
H10	0.536	1.392	-1.265
H11	0.536	1.392	1.265
H12	-1.218	1.189	-1.129
H13	-1.218	1.189	1.129
H14	-1.094	-0.943	2.410
H15	-1.094	-0.943	-2.410
H16	-0.404	0.398	3.344
H17	-0.404	0.398	-3.344

Atom - Atom Distances (Å)

	N1	O2	H3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
N1		1.4201	1.9450	2.4616	2.4616	1.4574	1.4574	2.7457	2.7457	2.1166	2.1166	2.0555	2.0555	2.7032	2.7032	3.3992	3.3992
O2	1.4201		0.9788	2.8819	2.8819	2.3392	2.3392	2.5910	2.5910	2.5919	2.5919	3.2649	3.2649	3.2741	3.2741	3.8623	3.8623
H3	1.9450	0.9788		3.2144	3.2144	2.5032	2.5032	2.8741	2.8741	2.3139	2.3139	3.4563	3.4563	3.8558	3.8558	4.0289	4.0289
C4	2.4616	2.8819	3.2144		4.9152	1.5188	3.7697	1.0879	5.1235	4.1392	2.1671	3.9687	2.1562	1.0892	4.9874	1.0906	5.8362
C5	2.4616	2.8819	3.2144	4.9152		3.7697	1.5188	5.1235	1.0879	2.1671	4.1392	2.1562	3.9687	4.9874	1.0892	5.8362	1.0906
C6	1.4574	2.3392	2.5032	1.5188	3.7697		2.4219	2.1617	4.1261	2.7115	1.1062	2.5811	1.0916	2.1492	4.0362	2.1508	4.5632
C7	1.4574	2.3392	2.5032	3.7697	1.5188	2.4219		4.1261	2.1617	1.1062	2.7115	1.0916	2.5811	4.0362	2.1492	4.5632	2.1508
H8	2.7457	2.5910	2.8741	1.0879	5.1235	2.1617	4.1261		5.0999	4.3888	2.5214	4.5726	3.0644	1.7664	5.2629	1.7699	6.1024
H9	2.7457	2.5910	2.8741	5.1235	1.0879	4.1261	2.1617	5.0999		2.5214	4.3888	3.0644	4.5726	5.2629	1.7664	6.1024	1.7699
H10	2.1166	2.5919	2.3139	4.1392	2.1671	2.7115	1.1062	4.3888	2.5214		2.5304	1.7706	2.9749	4.6489	3.0688	4.8080	2.4889
H11	2.1166	2.5919	2.3139	2.1671	4.1392	1.1062	2.7115	2.5214	4.3888	2.5304		2.9749	1.7706	3.0688	4.6489	2.4889	4.8080
H12	2.0555	3.2649	3.4563	3.9687	2.1562	2.5811	1.0916	4.5726	3.0644	1.7706	2.9749		2.2586	4.1330	2.4893	4.6149	2.4883
H13	2.0555	3.2649	3.4563	2.1562	3.9687	1.0916	2.5811	3.0644	4.5726	2.9749	1.7706	2.2586		2.4893	4.1330	2.4883	4.6149
H14	2.7032	3.2741	3.8558	1.0892	4.9874	2.1492	4.0362	1.7664	5.2629	4.6489	3.0688	4.1330	2.4893		4.8193	1.7732	5.9477
H15	2.7032	3.2741	3.8558	4.9874	1.0892	4.0362	2.1492	5.2629	1.7664	3.0688	4.6489	2.4893	4.1330	4.8193		5.9477	1.7732
H16	3.3992	3.8623	4.0289	1.0906	5.8362	2.1508	4.5632	1.7699	6.1024	4.8080	2.4889	4.6149	2.4883	1.7732	5.9477		6.6878
H17	3.3992	3.8623	4.0289	5.8362	1.0906	4.5632	2.1508	6.1024	1.7699	2.4889	4.8080	2.4883	4.6149	5.9477	1.7732	6.6878

picture of Diethylhydroxylamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O2	H3	106.908	N1	C6	C4	111.583
N1	C6	H11	110.562	N1	C6	H13	106.611
N1	C7	C5	111.583	N1	C7	H10	110.562
N1	C7	H12	106.611	O2	N1	C6	108.761
O2	N1	C7	108.761	C4	C6	H11	110.295
C4	C6	H13	110.305	C5	C7	H10	110.295
C5	C7	H12	110.305	C6	N1	C7	112.386
C6	C4	H8	110.969	C6	C4	H14	109.896
C6	C4	H16	109.937	C7	C5	H9	110.969
C7	C5	H15	109.896	C7	C5	H17	109.937
H8	C4	H14	108.454	H8	C4	H16	108.667
H9	C5	H15	108.454	H9	C5	H17	108.667
H10	C7	H12	107.336	H11	C6	H13	107.336
H14	C4	H16	108.870	H15	C5	H17	108.870

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₄H₁₁NO (Diethylhydroxylamine)

using model chemistry: MP2/6-31+G**

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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All results from a given calculation for C4H11NO (Diethylhydroxylamine)

using model chemistry: MP2/6-31+G**

States and conformations

All results from a given calculation for C₄H₁₁NO (Diethylhydroxylamine)