CCCBDB calculation results Page

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

Energy calculated at MP2/6-31G*

	hartrees
Energy at 0K	-287.985854
Energy at 298.15K	-287.999408
HF Energy	-287.110641
Nuclear repulsion energy	264.127872

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 MP2/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3518	3317	1.00
2	A'	3232	3048	25.42
3	A'	3209	3026	25.90
4	A'	3149	2969	33.45
5	A'	3121	2943	1.57
6	A'	2986	2816	124.41
7	A'	1575	1485	9.68
8	A'	1555	1466	0.31
9	A'	1550	1461	16.60
10	A'	1482	1398	12.57
11	A'	1452	1369	46.74
12	A'	1436	1354	5.01
13	A'	1339	1263	5.01
14	A'	1224	1154	0.26
15	A'	1206	1137	11.96
16	A'	1120	1056	3.20
17	A'	974	918	10.77
18	A'	856	807	2.53
19	A'	795	750	16.76
20	A'	483	455	3.98
21	A'	438	413	0.06
22	A'	227	214	0.35
23	A'	213	200	2.08
24	A'	113	107	0.50
25	A"	3232	3048	0.07
26	A"	3209	3026	10.56
27	A"	3138	2959	0.24
28	A"	3120	2942	34.44
29	A"	2978	2808	3.06
30	A"	1573	1483	0.88
31	A"	1550	1462	0.88
32	A"	1544	1456	2.29
33	A"	1466	1382	23.95
34	A"	1422	1341	22.97
35	A"	1334	1258	1.55
36	A"	1240	1170	0.46
37	A"	1136	1072	1.45
38	A"	1111	1048	21.16
39	A"	989	932	0.12
40	A"	832	785	0.02
41	A"	559	527	23.37
42	A"	434	409	104.40
43	A"	355	335	4.61
44	A"	263	248	0.07
45	A"	137	130	0.24

Unscaled Zero Point Vibrational Energy (zpe) 34434.2 cm^-1
Scaled (by 0.943) Zero Point Vibrational Energy (zpe) 32471.5 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

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

A	B	C
0.25818	0.06781	0.05938

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

Geometric Data calculated at MP2/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-0.197	-0.159	0.000
O2	1.062	-0.839	0.000
H3	1.743	-0.124	0.000
C4	-0.256	-0.213	2.452
C5	-0.256	-0.213	-2.452
C6	-0.256	0.655	1.208
C7	-0.256	0.655	-1.208
H8	0.657	-0.808	2.503
H9	0.657	-0.808	-2.503
H10	0.588	1.374	-1.236
H11	0.588	1.374	1.236
H12	-1.179	1.241	-1.148
H13	-1.179	1.241	1.148
H14	-1.109	-0.894	2.429
H15	-1.109	-0.894	-2.429
H16	-0.322	0.410	3.348
H17	-0.322	0.410	-3.348

Atom - Atom Distances (Å)

	N1	O2	H3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
N1		1.4306	1.9398	2.4530	2.4530	1.4579	1.4579	2.7230	2.7230	2.1205	2.1205	2.0600	2.0600	2.6970	2.6970	3.3982	3.3982
O2	1.4306		0.9870	2.8528	2.8528	2.3297	2.3297	2.5356	2.5356	2.5793	2.5793	3.2661	3.2661	3.2585	3.2585	3.8322	3.8322
H3	1.9398	0.9870		3.1641	3.1641	2.4615	2.4615	2.8125	2.8125	2.2600	2.2600	3.4232	3.4232	3.8244	3.8244	3.9697	3.9697
C4	2.4530	2.8528	3.1641		4.9033	1.5171	3.7609	1.0907	5.0730	4.1027	2.1701	3.9905	2.1605	1.0920	5.0016	1.0938	5.8333
C5	2.4530	2.8528	3.1641	4.9033		3.7609	1.5171	5.0730	1.0907	2.1701	4.1027	2.1605	3.9905	5.0016	1.0920	5.8333	1.0938
C6	1.4579	2.3297	2.4615	1.5171	3.7609		2.4153	2.1568	4.0917	2.6835	1.1088	2.5969	1.0953	2.1497	4.0443	2.1551	4.5625
C7	1.4579	2.3297	2.4615	3.7609	1.5171	2.4153		4.0917	2.1568	1.1088	2.6835	1.0953	2.5969	4.0443	2.1497	4.5625	2.1551
H8	2.7230	2.5356	2.8125	1.0907	5.0730	2.1568	4.0917		5.0058	4.3299	2.5243	4.5715	3.0671	1.7698	5.2397	1.7770	6.0560
H9	2.7230	2.5356	2.8125	5.0730	1.0907	4.0917	2.1568	5.0058		2.5243	4.3299	3.0671	4.5715	5.2397	1.7698	6.0560	1.7770
H10	2.1205	2.5793	2.2600	4.1027	2.1701	2.6835	1.1088	4.3299	2.5243		2.4724	1.7741	2.9704	4.6327	3.0740	4.7719	2.4934
H11	2.1205	2.5793	2.2600	2.1701	4.1027	1.1088	2.6835	2.5243	4.3299	2.4724		2.9704	1.7741	3.0740	4.6327	2.4934	4.7719
H12	2.0600	3.2661	3.4232	3.9905	2.1605	2.5969	1.0953	4.5715	3.0671	1.7741	2.9704		2.2956	4.1666	2.4913	4.6512	2.5028
H13	2.0600	3.2661	3.4232	2.1605	3.9905	1.0953	2.5969	3.0671	4.5715	2.9704	1.7741	2.2956		2.4913	4.1666	2.5028	4.6512
H14	2.6970	3.2585	3.8244	1.0920	5.0016	2.1497	4.0443	1.7698	5.2397	4.6327	3.0740	4.1666	2.4913		4.8587	1.7787	5.9746
H15	2.6970	3.2585	3.8244	5.0016	1.0920	4.0443	2.1497	5.2397	1.7698	3.0740	4.6327	2.4913	4.1666	4.8587		5.9746	1.7787
H16	3.3982	3.8322	3.9697	1.0938	5.8333	2.1551	4.5625	1.7770	6.0560	4.7719	2.4934	4.6512	2.5028	1.7787	5.9746		6.6956
H17	3.3982	3.8322	3.9697	5.8333	1.0938	4.5625	2.1551	6.0560	1.7770	2.4934	4.7719	2.5028	4.6512	5.9746	1.7787	6.6956

picture of Diethylhydroxylamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O2	H3	105.228	N1	C6	C4	111.066
N1	C6	H11	110.674	N1	C6	H13	106.716
N1	C7	C5	111.066	N1	C7	H10	110.674
N1	C7	H12	106.716	O2	N1	C6	107.515
O2	N1	C7	107.515	C4	C6	H11	110.496
C4	C6	H13	110.550	C5	C7	H10	110.496
C5	C7	H12	110.550	C6	N1	C7	111.863
C6	C4	H8	110.527	C6	C4	H14	109.888
C6	C4	H16	110.214	C7	C5	H9	110.527
C7	C5	H15	109.888	C7	C5	H17	110.214
H8	C4	H14	108.358	H8	C4	H16	108.876
H9	C5	H15	108.358	H9	C5	H17	108.876
H10	C7	H12	107.204	H11	C6	H13	107.204
H14	C4	H16	108.933	H15	C5	H17	108.933

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₄H₁₁NO (Diethylhydroxylamine)

using model chemistry: MP2/6-31G*

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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All results from a given calculation for C4H11NO (Diethylhydroxylamine)

using model chemistry: MP2/6-31G*

States and conformations

All results from a given calculation for C₄H₁₁NO (Diethylhydroxylamine)