CCCBDB calculation results Page

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

Energy calculated at MP2/CEP-121G

	hartrees
Energy at 0K	-54.143811
Energy at 298.15K	-54.156962
HF Energy	-53.539855
Nuclear repulsion energy	148.668115

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/CEP-121G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3353	3272	11.87
2	A	3110	3036	60.24
3	A	3085	3011	50.49
4	A	3042	2969	40.46
5	A	2982	2911	2.02
6	A	2875	2806	172.70
7	A	1533	1496	13.17
8	A	1513	1476	7.07
9	A	1506	1470	9.12
10	A	1453	1419	7.04
11	A	1428	1394	7.55
12	A	1355	1323	35.23
13	A	1282	1251	5.66
14	A	1192	1163	1.49
15	A	1162	1134	7.37
16	A	1065	1039	5.92
17	A	903	882	5.44
18	A	825	806	1.46
19	A	706	689	16.93
20	A	443	432	4.43
21	A	412	402	0.26
22	A	207	202	1.28
23	A	188	184	1.63
24	A	100	97	0.63
25	A	3109	3035	0.00
26	A	3085	3011	21.15
27	A	3030	2957	0.49
28	A	2981	2910	67.63
29	A	2866	2797	2.43
30	A	1530	1493	1.72
31	A	1511	1475	0.27
32	A	1498	1462	1.96
33	A	1448	1413	11.73
34	A	1391	1358	28.91
35	A	1285	1254	0.88
36	A	1194	1165	0.55
37	A	1102	1076	0.70
38	A	1072	1046	20.78
39	A	945	922	0.06
40	A	810	790	0.10
41	A	517	505	14.44
42	A	356	347	136.32
43	A	322	314	2.37
44	A	236	230	0.15
45	A	112	109	0.25

Unscaled Zero Point Vibrational Energy (zpe) 33058.2 cm^-1
Scaled (by 0.976) Zero Point Vibrational Energy (zpe) 32264.8 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/CEP-121G

A	B	C
0.24037	0.06434	0.05611

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

Geometric Data calculated at MP2/CEP-121G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.267	0.000
O2	-1.371	-0.371	0.000
H3	-1.230	-1.363	0.000
C4	-0.012	0.357	2.522
C5	-0.012	0.357	-2.522
C6	0.706	-0.180	1.256
C7	0.706	-0.180	-1.256
H8	-1.024	-0.065	2.606
H9	-1.024	-0.065	-2.606
H10	0.781	-1.294	-1.284
H11	0.781	-1.294	1.284
H12	1.726	0.236	-1.182
H13	1.726	0.236	1.182
H14	-0.096	1.453	2.458
H15	-0.096	1.453	-2.458
H16	0.564	0.089	3.424
H17	0.564	0.089	-3.424

Atom - Atom Distances (Å)

	N1	O2	H3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
N1		1.5117	2.0417	2.5237	2.5237	1.5083	1.5083	2.8197	2.8197	2.1667	2.1667	2.0927	2.0927	2.7310	2.7310	3.4751	3.4751
O2	1.5117		1.0023	2.9555	2.9555	2.4348	2.4348	2.6466	2.6466	2.6707	2.6707	3.3703	3.3703	3.3156	3.3156	3.9601	3.9601
H3	2.0417	1.0023		3.2864	3.2864	2.5935	2.5935	2.9185	2.9185	2.3869	2.3869	3.5629	3.5629	3.9061	3.9061	4.1297	4.1297
C4	2.5237	2.9555	3.2864		5.0441	1.5518	3.8828	1.0995	5.2440	4.2236	2.2113	4.0940	2.1986	1.1011	5.1000	1.1037	5.9804
C5	2.5237	2.9555	3.2864	5.0441		3.8828	1.5518	5.2440	1.0995	2.2113	4.2236	2.1986	4.0940	5.1000	1.1011	5.9804	1.1037
C6	1.5083	2.4348	2.5935	1.5518	3.8828		2.5114	2.1980	4.2333	2.7742	1.1175	2.6753	1.1039	2.1803	4.1352	2.1900	4.6901
C7	1.5083	2.4348	2.5935	3.8828	1.5518	2.5114		4.2333	2.1980	1.1175	2.7742	1.1039	2.6753	4.1352	2.1803	4.6901	2.1900
H8	2.8197	2.6466	2.9185	1.0995	5.2440	2.1980	4.2333		5.2121	4.4608	2.5532	4.6913	3.1119	1.7859	5.3677	1.7934	6.2381
H9	2.8197	2.6466	2.9185	5.2440	1.0995	4.2333	2.1980	5.2121		2.5532	4.4608	3.1119	4.6913	5.3677	1.7859	6.2381	1.7934
H10	2.1667	2.6707	2.3869	4.2236	2.2113	2.7742	1.1175	4.4608	2.5532		2.5671	1.8013	3.0520	4.7239	3.1137	4.9119	2.5584
H11	2.1667	2.6707	2.3869	2.2113	4.2236	1.1175	2.7742	2.5532	4.4608	2.5671		3.0520	1.8013	3.1137	4.7239	2.5584	4.9119
H12	2.0927	3.3703	3.5629	4.0940	2.1986	2.6753	1.1039	4.6913	3.1119	1.8013	3.0520		2.3646	4.2489	2.5355	4.7534	2.5299
H13	2.0927	3.3703	3.5629	2.1986	4.0940	1.1039	2.6753	3.1119	4.6913	3.0520	1.8013	2.3646		2.5355	4.2489	2.5299	4.7534
H14	2.7310	3.3156	3.9061	1.1011	5.1000	2.1803	4.1352	1.7859	5.3677	4.7239	3.1137	4.2489	2.5355		4.9161	1.7967	6.0744
H15	2.7310	3.3156	3.9061	5.1000	1.1011	4.1352	2.1803	5.3677	1.7859	3.1137	4.7239	2.5355	4.2489	4.9161		6.0744	1.7967
H16	3.4751	3.9601	4.1297	1.1037	5.9804	2.1900	4.6901	1.7934	6.2381	4.9119	2.5584	4.7534	2.5299	1.7967	6.0744		6.8489
H17	3.4751	3.9601	4.1297	5.9804	1.1037	4.6901	2.1900	6.2381	1.7934	2.5584	4.9119	2.5299	4.7534	6.0744	1.7967	6.8489

picture of Diethylhydroxylamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O2	H3	106.852	N1	C6	C4	111.112
N1	C6	H11	110.321	N1	C6	H13	105.430
N1	C7	C5	111.112	N1	C7	H10	110.321
N1	C7	H12	105.430	O2	N1	C6	107.454
O2	N1	C7	107.454	C4	C6	H11	110.822
C4	C6	H13	110.629	C5	C7	H10	110.822
C5	C7	H12	110.629	C6	N1	C7	112.721
C6	C4	H8	110.849	C6	C4	H14	109.365
C6	C4	H16	109.971	C7	C5	H9	110.849
C7	C5	H15	109.365	C7	C5	H17	109.971
H8	C4	H14	108.491	H8	C4	H16	108.977
H9	C5	H15	108.491	H9	C5	H17	108.977
H10	C7	H12	108.362	H11	C6	H13	108.362
H14	C4	H16	109.154	H15	C5	H17	109.154

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₄H₁₁NO (Diethylhydroxylamine)

using model chemistry: MP2/CEP-121G

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/CEP-121G

States and conformations

All results from a given calculation for C₄H₁₁NO (Diethylhydroxylamine)