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	-288.078302
Energy at 298.15K	-288.091883
HF Energy	-287.133041
Nuclear repulsion energy	264.580757

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	3641	3410	1.11
2	A	3259	3052	28.48
3	A	3238	3032	27.72
4	A	3173	2972	36.24
5	A	3143	2943	1.86
6	A	3010	2819	127.64
7	A	1572	1472	6.89
8	A	1550	1451	0.05
9	A	1546	1447	14.50
10	A	1480	1386	11.16
11	A	1443	1352	36.29
12	A	1429	1339	14.07
13	A	1335	1250	5.71
14	A	1221	1143	0.50
15	A	1204	1128	10.86
16	A	1119	1048	3.17
17	A	972	910	9.95
18	A	852	798	1.77
19	A	796	746	17.03
20	A	480	449	3.97
21	A	437	409	0.07
22	A	228	214	0.16
23	A	212	199	2.04
24	A	113	106	0.46
25	A	3259	3052	0.08
26	A	3238	3032	11.39
27	A	3163	2962	0.23
28	A	3143	2943	36.68
29	A	3002	2811	3.04
30	A	1570	1470	0.48
31	A	1546	1448	0.75
32	A	1538	1440	2.05
33	A	1461	1368	22.21
34	A	1419	1329	26.18
35	A	1334	1249	1.47
36	A	1239	1160	0.31
37	A	1134	1062	1.59
38	A	1108	1038	18.45
39	A	988	925	0.08
40	A	830	777	0.00
41	A	559	523	25.23
42	A	438	410	98.66
43	A	355	332	4.73
44	A	265	248	0.04
45	A	138	129	0.20

Unscaled Zero Point Vibrational Energy (zpe) 34587.7 cm^-1
Scaled (by 0.9365) Zero Point Vibrational Energy (zpe) 32391.4 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
0.25950	0.06799	0.05950

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	0.000	0.256	0.000
O2	-1.325	-0.296	0.000
H3	-1.198	-1.267	0.000
C4	-0.005	0.325	2.458
C5	-0.005	0.325	-2.458
C6	0.673	-0.209	1.210
C7	0.673	-0.209	-1.210
H8	-1.030	-0.030	2.516
H9	-1.030	-0.030	-2.516
H10	0.713	-1.312	-1.231
H11	0.713	-1.312	1.231
H12	1.702	0.149	-1.152
H13	1.702	0.149	1.152
H14	-0.021	1.413	2.431
H15	-0.021	1.413	-2.431
H16	0.531	0.003	3.350
H17	0.531	0.003	-3.350

Atom - Atom Distances (Å)

	N1	O2	H3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
N1		1.4356	1.9376	2.4588	2.4588	1.4607	1.4607	2.7333	2.7333	2.1172	2.1172	2.0583	2.0583	2.6923	2.6923	3.4009	3.4009
O2	1.4356		0.9788	2.8584	2.8584	2.3378	2.3378	2.5468	2.5468	2.5887	2.5887	3.2699	3.2699	3.2451	3.2451	3.8411	3.8411
H3	1.9376	0.9788		3.1622	3.1622	2.4669	2.4669	2.8080	2.8080	2.2738	2.2738	3.4273	3.4273	3.8046	3.8046	3.9775	3.9775
C4	2.4588	2.8584	3.1622		4.9157	1.5170	3.7685	1.0863	5.0904	4.0997	2.1683	3.9972	2.1568	1.0878	5.0083	1.0894	5.8411
C5	2.4588	2.8584	3.1622	4.9157		3.7685	1.5170	5.0904	1.0863	2.1683	4.0997	2.1568	3.9972	5.0083	1.0878	5.8411	1.0894
C6	1.4607	2.3378	2.4669	1.5170	3.7685		2.4209	2.1528	4.1005	2.6798	1.1043	2.6018	1.0915	2.1450	4.0461	2.1543	4.5672
C7	1.4607	2.3378	2.4669	3.7685	1.5170	2.4209		4.1005	2.1528	1.1043	2.6798	1.0915	2.6018	4.0461	2.1450	4.5672	2.1543
H8	2.7333	2.5468	2.8080	1.0863	5.0904	2.1528	4.1005		5.0312	4.3265	2.5157	4.5770	3.0589	1.7628	5.2506	1.7698	6.0694
H9	2.7333	2.5468	2.8080	5.0904	1.0863	4.1005	2.1528	5.0312		2.5157	4.3265	3.0589	4.5770	5.2506	1.7628	6.0694	1.7698
H10	2.1172	2.5887	2.2738	4.0997	2.1683	2.6798	1.1043	4.3265	2.5157		2.4627	1.7668	2.9658	4.6235	3.0665	4.7694	2.4998
H11	2.1172	2.5887	2.2738	2.1683	4.0997	1.1043	2.6798	2.5157	4.3265	2.4627		2.9658	1.7668	3.0665	4.6235	2.4998	4.7694
H12	2.0583	3.2699	3.4273	3.9972	2.1568	2.6018	1.0915	4.5770	3.0589	1.7668	2.9658		2.3041	4.1719	2.4905	4.6540	2.4947
H13	2.0583	3.2699	3.4273	2.1568	3.9972	1.0915	2.6018	3.0589	4.5770	2.9658	1.7668	2.3041		2.4905	4.1719	2.4947	4.6540
H14	2.6923	3.2451	3.8046	1.0878	5.0083	2.1450	4.0461	1.7628	5.2506	4.6235	3.0665	4.1719	2.4905		4.8619	1.7713	5.9757
H15	2.6923	3.2451	3.8046	5.0083	1.0878	4.0461	2.1450	5.2506	1.7628	3.0665	4.6235	2.4905	4.1719	4.8619		5.9757	1.7713
H16	3.4009	3.8411	3.9775	1.0894	5.8411	2.1543	4.5672	1.7698	6.0694	4.7694	2.4998	4.6540	2.4947	1.7713	5.9757		6.6993
H17	3.4009	3.8411	3.9775	5.8411	1.0894	4.5672	2.1543	6.0694	1.7698	2.4998	4.7694	2.4947	4.6540	5.9757	1.7713	6.6993

picture of Diethylhydroxylamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O2	H3	105.163	N1	C6	C4	111.317
N1	C6	H11	110.493	N1	C6	H13	106.604
N1	C7	C5	111.317	N1	C7	H10	110.493
N1	C7	H12	106.604	O2	N1	C6	107.633
O2	N1	C7	107.633	C4	C6	H11	110.635
C4	C6	H13	110.487	C5	C7	H10	110.635
C5	C7	H12	110.487	C6	N1	C7	111.921
C6	C4	H8	110.486	C6	C4	H14	109.771
C6	C4	H16	110.423	C7	C5	H9	110.486
C7	C5	H15	109.771	C7	C5	H17	110.423
H8	C4	H14	108.350	H8	C4	H16	108.872
H9	C5	H15	108.350	H9	C5	H17	108.872
H10	C7	H12	107.147	H11	C6	H13	107.147
H14	C4	H16	108.891	H15	C5	H17	108.891

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)