CCCBDB calculation results Page

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

Energy calculated at MP2/6-31G(2df,p)

	hartrees
Energy at 0K	-288.239259
Energy at 298.15K	-288.252774
HF Energy	-287.150923
Nuclear repulsion energy	265.193214

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(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3635	3433	0.71
2	A	3231	3052	17.16
3	A	3213	3035	17.95
4	A	3149	2975	26.25
5	A	3119	2946	1.73
6	A	2990	2824	103.73
7	A	1542	1456	8.95
8	A	1518	1434	0.50
9	A	1514	1430	19.62
10	A	1452	1371	44.97
11	A	1437	1357	17.03
12	A	1407	1329	0.08
13	A	1320	1247	4.21
14	A	1204	1137	1.35
15	A	1187	1121	11.52
16	A	1112	1051	2.13
17	A	973	919	13.51
18	A	838	791	2.72
19	A	798	754	12.81
20	A	475	449	3.50
21	A	432	408	0.06
22	A	219	207	0.50
23	A	210	198	1.71
24	A	114	108	0.37
25	A	3231	3051	0.11
26	A	3213	3035	8.23
27	A	3139	2965	0.29
28	A	3119	2946	27.46
29	A	2983	2817	2.61
30	A	1539	1454	0.52
31	A	1514	1430	0.84
32	A	1504	1421	2.32
33	A	1423	1344	21.36
34	A	1391	1314	21.46
35	A	1314	1241	1.24
36	A	1223	1155	1.22
37	A	1116	1054	3.03
38	A	1093	1032	17.75
39	A	975	921	0.37
40	A	814	769	0.01
41	A	550	519	22.47
42	A	429	406	89.04
43	A	352	332	5.92
44	A	256	241	0.03
45	A	138	130	0.19

Unscaled Zero Point Vibrational Energy (zpe) 34202.5 cm^-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 32304.3 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(2df,p)

A	B	C
0.26117	0.06827	0.05983

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

Geometric Data calculated at MP2/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.253	0.000
O2	-1.322	-0.270	0.000
H3	-1.213	-1.239	0.000
C4	0.000	0.327	2.453
C5	0.000	0.327	-2.453
C6	0.667	-0.223	1.204
C7	0.667	-0.223	-1.204
H8	-1.038	0.006	2.501
H9	-1.038	0.006	-2.501
H10	0.682	-1.329	-1.226
H11	0.682	-1.329	1.226
H12	1.705	0.113	-1.144
H13	1.705	0.113	1.144
H14	0.021	1.417	2.436
H15	0.021	1.417	-2.436
H16	0.518	-0.020	3.348
H17	0.518	-0.020	-3.348

Atom - Atom Distances (Å)

	N1	O2	H3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
N1		1.4214	1.9230	2.4543	2.4543	1.4569	1.4569	2.7192	2.7192	2.1146	2.1146	2.0586	2.0586	2.6994	2.6994	3.3993	3.3993
O2	1.4214		0.9747	2.8501	2.8501	2.3254	2.3254	2.5321	2.5321	2.5766	2.5766	3.2587	3.2587	3.2527	3.2527	3.8286	3.8286
H3	1.9230	0.9747		3.1534	3.1534	2.4529	2.4529	2.7992	2.7992	2.2590	2.2590	3.4139	3.4139	3.8088	3.8088	3.9614	3.9614
C4	2.4543	2.8501	3.1534		4.9064	1.5189	3.7584	1.0884	5.0721	4.0919	2.1711	3.9869	2.1601	1.0899	5.0088	1.0910	5.8350
C5	2.4543	2.8501	3.1534	4.9064		3.7584	1.5189	5.0721	1.0884	2.1711	4.0919	2.1601	3.9869	5.0088	1.0899	5.8350	1.0910
C6	1.4569	2.3254	2.4529	1.5189	3.7584		2.4087	2.1546	4.0854	2.6700	1.1059	2.5899	1.0931	2.1504	4.0445	2.1587	4.5597
C7	1.4569	2.3254	2.4529	3.7584	1.5189	2.4087		4.0854	2.1546	1.1059	2.6700	1.0931	2.5899	4.0445	2.1504	4.5597	2.1587
H8	2.7192	2.5321	2.7992	1.0884	5.0721	2.1546	4.0854		5.0019	4.3166	2.5236	4.5638	3.0628	1.7651	5.2422	1.7724	6.0529
H9	2.7192	2.5321	2.7992	5.0721	1.0884	4.0854	2.1546	5.0019		2.5236	4.3166	3.0628	4.5638	5.2422	1.7651	6.0529	1.7724
H10	2.1146	2.5766	2.2590	4.0919	2.1711	2.6700	1.1059	4.3166	2.5236		2.4519	1.7699	2.9570	4.6243	3.0725	4.7606	2.4987
H11	2.1146	2.5766	2.2590	2.1711	4.0919	1.1059	2.6700	2.5236	4.3166	2.4519		2.9570	1.7699	3.0725	4.6243	2.4987	4.7606
H12	2.0586	3.2587	3.4139	3.9869	2.1601	2.5899	1.0931	4.5638	3.0628	1.7699	2.9570		2.2886	4.1660	2.4914	4.6489	2.5071
H13	2.0586	3.2587	3.4139	2.1601	3.9869	1.0931	2.5899	3.0628	4.5638	2.9570	1.7699	2.2886		2.4914	4.1660	2.5071	4.6489
H14	2.6994	3.2527	3.8088	1.0899	5.0088	2.1504	4.0445	1.7651	5.2422	4.6243	3.0725	4.1660	2.4914		4.8713	1.7739	5.9807
H15	2.6994	3.2527	3.8088	5.0088	1.0899	4.0445	2.1504	5.2422	1.7651	3.0725	4.6243	2.4914	4.1660	4.8713		5.9807	1.7739
H16	3.3993	3.8286	3.9614	1.0910	5.8350	2.1587	4.5597	1.7724	6.0529	4.7606	2.4987	4.6489	2.5071	1.7739	5.9807		6.6968
H17	3.3993	3.8286	3.9614	5.8350	1.0910	4.5597	2.1587	6.0529	1.7724	2.4987	4.7606	2.5071	4.6489	5.9807	1.7739	6.6968

picture of Diethylhydroxylamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O2	H3	105.218	N1	C6	C4	111.113
N1	C6	H11	110.450	N1	C6	H13	106.795
N1	C7	C5	111.113	N1	C7	H10	110.450
N1	C7	H12	106.795	O2	N1	C6	107.773
O2	N1	C7	107.773	C4	C6	H11	110.632
C4	C6	H13	110.523	C5	C7	H10	110.632
C5	C7	H12	110.523	C6	N1	C7	111.517
C6	C4	H8	110.365	C6	C4	H14	109.940
C6	C4	H16	110.542	C7	C5	H9	110.365
C7	C5	H15	109.940	C7	C5	H17	110.542
H8	C4	H14	108.251	H8	C4	H16	108.830
H9	C5	H15	108.251	H9	C5	H17	108.830
H10	C7	H12	107.187	H11	C6	H13	107.187
H14	C4	H16	108.860	H15	C5	H17	108.860

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₄H₁₁NO (Diethylhydroxylamine)

using model chemistry: MP2/6-31G(2df,p)

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(2df,p)

States and conformations

All results from a given calculation for C₄H₁₁NO (Diethylhydroxylamine)