CCCBDB calculation results Page

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

Energy calculated at MP2/cc-pVTZ

	hartrees
Energy at 0K	-288.389554
Energy at 298.15K	-288.403019
Nuclear repulsion energy	265.062553

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3622	3439	0.59
2	A	3193	3032	24.58
3	A	3177	3016	23.94
4	A	3125	2967	26.91
5	A	3089	2933	2.58
6	A	2959	2810	128.97
7	A	1528	1451	9.48
8	A	1503	1427	6.03
9	A	1499	1423	16.57
10	A	1435	1362	30.00
11	A	1418	1347	35.99
12	A	1395	1325	0.16
13	A	1311	1245	4.50
14	A	1194	1133	1.34
15	A	1178	1118	11.19
16	A	1106	1050	3.20
17	A	960	912	12.27
18	A	835	793	1.90
19	A	789	749	16.28
20	A	472	448	3.83
21	A	430	409	0.08
22	A	215	204	0.60
23	A	209	198	1.58
24	A	113	107	0.35
25	A	3193	3031	0.06
26	A	3176	3016	9.97
27	A	3115	2957	0.41
28	A	3088	2932	37.27
29	A	2951	2802	2.80
30	A	1525	1448	0.78
31	A	1501	1425	0.44
32	A	1487	1412	1.87
33	A	1411	1340	20.65
34	A	1380	1311	20.44
35	A	1308	1242	1.09
36	A	1214	1153	2.91
37	A	1111	1055	3.82
38	A	1085	1030	16.29
39	A	970	921	0.16
40	A	812	771	0.03
41	A	547	519	20.09
42	A	399	379	97.66
43	A	347	330	2.91
44	A	250	238	0.02
45	A	136	129	0.03

Unscaled Zero Point Vibrational Energy (zpe) 33880.0 cm^-1
Scaled (by 0.9495) Zero Point Vibrational Energy (zpe) 32169.1 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/cc-pVTZ

A	B	C
0.25921	0.06810	0.05969

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

Geometric Data calculated at MP2/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-0.180	-0.172	0.000
O2	1.091	-0.818	0.000
H3	1.744	-0.094	0.000
C4	-0.265	-0.209	2.456
C5	-0.265	-0.209	-2.456
C6	-0.265	0.644	1.203
C7	-0.265	0.644	-1.203
H8	0.652	-0.786	2.526
H9	0.652	-0.786	-2.526
H10	0.566	1.370	-1.228
H11	0.566	1.370	1.228
H12	-1.192	1.213	-1.130
H13	-1.192	1.213	1.130
H14	-1.103	-0.901	2.434
H15	-1.103	-0.901	-2.434
H16	-0.351	0.418	3.342
H17	-0.351	0.418	-3.342

Atom - Atom Distances (Å)

	N1	O2	H3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
N1		1.4268	1.9261	2.4579	2.4579	1.4560	1.4560	2.7294	2.7294	2.1077	2.1077	2.0535	2.0535	2.7030	2.7030	3.3981	3.3981
O2	1.4268		0.9750	2.8713	2.8713	2.3291	2.3291	2.5637	2.5637	2.5639	2.5639	3.2582	3.2582	3.2782	3.2782	3.8444	3.8444
H3	1.9261	0.9750		3.1751	3.1751	2.4550	2.4550	2.8372	2.8372	2.2449	2.2449	3.4064	3.4064	3.8316	3.8316	3.9775	3.9775
C4	2.4579	2.8713	3.1751		4.9124	1.5155	3.7572	1.0862	5.0984	4.0930	2.1661	3.9671	2.1539	1.0877	5.0093	1.0887	5.8327
C5	2.4579	2.8713	3.1751	4.9124		3.7572	1.5155	5.0984	1.0862	2.1661	4.0930	2.1539	3.9671	5.0093	1.0877	5.8327	1.0887
C6	1.4560	2.3291	2.4550	1.5155	3.7572		2.4062	2.1529	4.0975	2.6694	1.1037	2.5740	1.0903	2.1457	4.0393	2.1525	4.5515
C7	1.4560	2.3291	2.4550	3.7572	1.5155	2.4062		4.0975	2.1529	1.1037	2.6694	1.0903	2.5740	4.0393	2.1457	4.5515	2.1525
H8	2.7294	2.5637	2.8372	1.0862	5.0984	2.1529	4.0975		5.0512	4.3295	2.5186	4.5562	3.0572	1.7618	5.2621	1.7676	6.0735
H9	2.7294	2.5637	2.8372	5.0984	1.0862	4.0975	2.1529	5.0512		2.5186	4.3295	3.0572	4.5562	5.2621	1.7618	6.0735	1.7676
H10	2.1077	2.5639	2.2449	4.0930	2.1661	2.6694	1.1037	4.3295	2.5186		2.4552	1.7674	2.9446	4.6205	3.0658	4.7569	2.4934
H11	2.1077	2.5639	2.2449	2.1661	4.0930	1.1037	2.6694	2.5186	4.3295	2.4552		2.9446	1.7674	3.0658	4.6205	2.4934	4.7569
H12	2.0535	3.2582	3.4064	3.9671	2.1539	2.5740	1.0903	4.5562	3.0572	1.7674	2.9446		2.2594	4.1442	2.4853	4.6190	2.4966
H13	2.0535	3.2582	3.4064	2.1539	3.9671	1.0903	2.5740	3.0572	4.5562	2.9446	1.7674	2.2594		2.4853	4.1442	2.4966	4.6190
H14	2.7030	3.2782	3.8316	1.0877	5.0093	2.1457	4.0393	1.7618	5.2621	4.6205	3.0658	4.1442	2.4853		4.8674	1.7698	5.9721
H15	2.7030	3.2782	3.8316	5.0093	1.0877	4.0393	2.1457	5.2621	1.7618	3.0658	4.6205	2.4853	4.1442	4.8674		5.9721	1.7698
H16	3.3981	3.8444	3.9775	1.0887	5.8327	2.1525	4.5515	1.7676	6.0735	4.7569	2.4934	4.6190	2.4966	1.7698	5.9721		6.6841
H17	3.3981	3.8444	3.9775	5.8327	1.0887	4.5515	2.1525	6.0735	1.7676	2.4934	4.7569	2.4966	4.6190	5.9721	1.7698	6.6841

picture of Diethylhydroxylamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O2	H3	105.075	N1	C6	C4	111.604
N1	C6	H11	110.094	N1	C6	H13	106.620
N1	C7	C5	111.604	N1	C7	H10	110.094
N1	C7	H12	106.620	O2	N1	C6	107.785
O2	N1	C7	107.785	C4	C6	H11	110.603
C4	C6	H13	110.437	C5	C7	H10	110.603
C5	C7	H12	110.437	C6	N1	C7	111.443
C6	C4	H8	110.605	C6	C4	H14	109.937
C6	C4	H16	110.424	C7	C5	H9	110.605
C7	C5	H15	109.937	C7	C5	H17	110.424
H8	C4	H14	108.276	H8	C4	H16	108.724
H9	C5	H15	108.276	H9	C5	H17	108.724
H10	C7	H12	107.320	H11	C6	H13	107.320
H14	C4	H16	108.820	H15	C5	H17	108.820

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₄H₁₁NO (Diethylhydroxylamine)

using model chemistry: MP2/cc-pVTZ

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/cc-pVTZ

States and conformations

All results from a given calculation for C₄H₁₁NO (Diethylhydroxylamine)