CCCBDB calculation results Page

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

Energy calculated at MP2/CEP-31G*

	hartrees
Energy at 0K	-54.487884
Energy at 298.15K	-54.501251
HF Energy	-53.655378
Nuclear repulsion energy	151.069236

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-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3572	3391	1.01
2	A	3216	3053	52.58
3	A	3194	3033	45.06
4	A	3146	2987	49.45
5	A	3099	2942	1.61
6	A	2992	2841	156.56
7	A	1535	1457	14.02
8	A	1514	1437	0.31
9	A	1510	1433	17.73
10	A	1462	1388	12.63
11	A	1429	1356	34.77
12	A	1409	1338	0.57
13	A	1323	1256	4.29
14	A	1201	1140	0.11
15	A	1186	1126	11.41
16	A	1108	1052	3.17
17	A	961	912	11.93
18	A	837	794	5.71
19	A	785	745	13.27
20	A	476	452	3.20
21	A	428	406	0.04
22	A	214	203	1.14
23	A	203	193	1.64
24	A	110	105	0.62
25	A	3215	3052	0.01
26	A	3194	3033	15.97
27	A	3136	2978	0.00
28	A	3098	2941	62.65
29	A	2984	2833	3.37
30	A	1533	1455	0.28
31	A	1510	1434	0.38
32	A	1503	1427	1.57
33	A	1441	1368	26.07
34	A	1400	1329	17.34
35	A	1316	1249	1.37
36	A	1217	1156	0.92
37	A	1119	1063	1.59
38	A	1090	1034	18.33
39	A	972	922	0.20
40	A	810	769	0.46
41	A	540	513	19.76
42	A	418	397	96.31
43	A	342	325	9.56
44	A	249	236	0.00
45	A	123	117	0.15

Unscaled Zero Point Vibrational Energy (zpe) 34058.5 cm^-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 32335.1 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/CEP-31G*

A	B	C
0.25230	0.06640	0.05816

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

Geometric Data calculated at MP2/CEP-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.276	0.000
O2	-1.358	-0.239	0.000
H3	-1.270	-1.225	0.000
C4	0.021	0.343	2.489
C5	0.021	0.343	-2.489
C6	0.666	-0.234	1.216
C7	0.666	-0.234	-1.216
H8	-1.031	0.026	2.573
H9	-1.031	0.026	-2.573
H10	0.649	-1.352	-1.235
H11	0.649	-1.352	1.235
H12	1.722	0.085	-1.148
H13	1.722	0.085	1.148
H14	0.052	1.445	2.452
H15	0.052	1.445	-2.452
H16	0.572	-0.002	3.382
H17	0.572	-0.002	-3.382

Atom - Atom Distances (Å)

	N1	O2	H3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
N1		1.4520	1.9657	2.4901	2.4901	1.4774	1.4774	2.7835	2.7835	2.1434	2.1434	2.0784	2.0784	2.7169	2.7169	3.4417	3.4417
O2	1.4520		0.9903	2.9041	2.9041	2.3609	2.3609	2.6076	2.6076	2.6060	2.6060	3.3027	3.3027	3.2914	3.2914	3.9015	3.9015
H3	1.9657	0.9903		3.2124	3.2124	2.4913	2.4913	2.8714	2.8714	2.2853	2.2853	3.4617	3.4617	3.8584	3.8584	4.0408	4.0408
C4	2.4901	2.9041	3.2124		4.9781	1.5391	3.8053	1.1015	5.1803	4.1395	2.2000	4.0236	2.1819	1.1032	5.0622	1.1053	5.9074
C5	2.4901	2.9041	3.2124	4.9781		3.8053	1.5391	5.1803	1.1015	2.2000	4.1395	2.1819	4.0236	5.0622	1.1032	5.9074	1.1053
C6	1.4774	2.3609	2.4913	1.5391	3.8053		2.4330	2.1880	4.1605	2.6941	1.1177	2.6092	1.1057	2.1733	4.0807	2.1802	4.6056
C7	1.4774	2.3609	2.4913	3.8053	1.5391	2.4330		4.1605	2.1880	1.1177	2.6941	1.1057	2.6092	4.0807	2.1733	4.6056	2.1802
H8	2.7835	2.6076	2.8714	1.1015	5.1803	2.1880	4.1605		5.1469	4.3845	2.5519	4.6294	3.1008	1.7892	5.3327	1.7960	6.1679
H9	2.7835	2.6076	2.8714	5.1803	1.1015	4.1605	2.1880	5.1469		2.5519	4.3845	3.1008	4.6294	5.3327	1.7892	6.1679	1.7960
H10	2.1434	2.6060	2.2853	4.1395	2.2000	2.6941	1.1177	4.3845	2.5519		2.4698	1.7948	2.9819	4.6658	3.1081	4.8110	2.5374
H11	2.1434	2.6060	2.2853	2.2000	4.1395	1.1177	2.6941	2.5519	4.3845	2.4698		2.9819	1.7948	3.1081	4.6658	2.5374	4.8110
H12	2.0784	3.3027	3.4617	4.0236	2.1819	2.6092	1.1057	4.6294	3.1008	1.7948	2.9819		2.2958	4.1950	2.5182	4.6747	2.5144
H13	2.0784	3.3027	3.4617	2.1819	4.0236	1.1057	2.6092	3.1008	4.6294	2.9819	1.7948	2.2958		2.5182	4.1950	2.5144	4.6747
H14	2.7169	3.2914	3.8584	1.1032	5.0622	2.1733	4.0807	1.7892	5.3327	4.6658	3.1081	4.1950	2.5182		4.9032	1.7980	6.0334
H15	2.7169	3.2914	3.8584	5.0622	1.1032	4.0807	2.1733	5.3327	1.7892	3.1081	4.6658	2.5182	4.1950	4.9032		6.0334	1.7980
H16	3.4417	3.9015	4.0408	1.1053	5.9074	2.1802	4.6056	1.7960	6.1679	4.8110	2.5374	4.6747	2.5144	1.7980	6.0334		6.7647
H17	3.4417	3.9015	4.0408	5.9074	1.1053	4.6056	2.1802	6.1679	1.7960	2.5374	4.8110	2.5144	4.6747	6.0334	1.7980	6.7647

picture of Diethylhydroxylamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O2	H3	105.642	N1	C6	C4	111.262
N1	C6	H11	110.605	N1	C6	H13	106.254
N1	C7	C5	111.262	N1	C7	H10	110.605
N1	C7	H12	106.254	O2	N1	C6	107.400
O2	N1	C7	107.400	C4	C6	H11	110.808
C4	C6	H13	110.095	C5	C7	H10	110.808
C5	C7	H12	110.095	C6	N1	C7	110.856
C6	C4	H8	110.818	C6	C4	H14	109.565
C6	C4	H16	109.990	C7	C5	H9	110.818
C7	C5	H15	109.565	C7	C5	H17	109.990
H8	C4	H14	108.486	H8	C4	H16	108.943
H9	C5	H15	108.486	H9	C5	H17	108.943
H10	C7	H12	107.655	H11	C6	H13	107.655
H14	C4	H16	109.000	H15	C5	H17	109.000

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₄H₁₁NO (Diethylhydroxylamine)

using model chemistry: MP2/CEP-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/CEP-31G*

States and conformations

All results from a given calculation for C₄H₁₁NO (Diethylhydroxylamine)