CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/3-21G

	hartrees
Energy at 0K	-287.310738
Energy at 298.15K	-287.324245
Nuclear repulsion energy	262.605181

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 mPW1PW91/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3274	3126	16.38
2	A	3191	3046	18.06
3	A	3171	3027	25.89
4	A	3121	2980	25.48
5	A	3093	2953	1.91
6	A	2957	2822	118.22
7	A	1583	1511	14.58
8	A	1556	1486	2.87
9	A	1548	1478	26.07
10	A	1455	1389	11.69
11	A	1446	1380	33.99
12	A	1416	1352	11.71
13	A	1330	1270	8.58
14	A	1206	1151	0.44
15	A	1183	1130	10.74
16	A	1071	1022	2.19
17	A	966	922	8.28
18	A	864	825	6.03
19	A	753	719	13.57
20	A	444	424	2.92
21	A	423	404	0.77
22	A	221	211	0.21
23	A	214	204	2.54
24	A	117	111	0.45
25	A	3190	3045	0.68
26	A	3170	3026	10.97
27	A	3112	2970	0.21
28	A	3093	2953	34.21
29	A	2947	2813	2.72
30	A	1581	1510	3.34
31	A	1549	1479	3.31
32	A	1543	1473	2.33
33	A	1451	1385	31.96
34	A	1391	1328	26.81
35	A	1336	1276	0.54
36	A	1211	1156	0.04
37	A	1118	1067	2.73
38	A	1092	1043	34.04
39	A	967	923	0.81
40	A	844	806	0.12
41	A	531	507	21.65
42	A	436	416	119.32
43	A	353	337	7.59
44	A	245	234	0.01
45	A	158	151	0.18

Unscaled Zero Point Vibrational Energy (zpe) 33960.2 cm^-1
Scaled (by 0.9546) Zero Point Vibrational Energy (zpe) 32418.4 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 mPW1PW91/3-21G

A	B	C
0.25356	0.06779	0.05919

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

Geometric Data calculated at mPW1PW91/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.279	0.000
O2	-1.269	-0.485	0.000
H3	-0.983	-1.453	0.000
C4	-0.085	0.315	2.453
C5	-0.085	0.315	-2.453
C6	0.724	-0.110	1.231
C7	0.724	-0.110	-1.231
H8	-1.079	-0.130	2.383
H9	-1.079	-0.130	-2.383
H10	0.911	-1.201	-1.246
H11	0.911	-1.201	1.246
H12	1.693	0.399	-1.205
H13	1.693	0.399	1.205
H14	-0.194	1.402	2.458
H15	-0.194	1.402	-2.458
H16	0.403	-0.006	3.378
H17	0.403	-0.006	-3.378

Atom - Atom Distances (Å)

	N1	O2	H3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
N1		1.4814	1.9917	2.4549	2.4549	1.4803	1.4803	2.6473	2.6473	2.1387	2.1387	2.0810	2.0810	2.7090	2.7090	3.4138	3.4138
O2	1.4814		1.0087	2.8392	2.8392	2.3723	2.3723	2.4166	2.4166	2.6112	2.6112	3.3172	3.3172	3.2798	3.2798	3.7993	3.7993
H3	1.9917	1.0087		3.1544	3.1544	2.4967	2.4967	2.7271	2.7271	2.2816	2.2816	3.4700	3.4700	3.8488	3.8488	3.9273	3.9273
C4	2.4549	2.8392	3.1544		4.9064	1.5256	3.7960	1.0912	4.9570	4.1199	2.1792	4.0677	2.1738	1.0928	5.0310	1.0936	5.8603
C5	2.4549	2.8392	3.1544	4.9064		3.7960	1.5256	4.9570	1.0912	2.1792	4.1199	2.1738	4.0677	5.0310	1.0928	5.8603	1.0936
C6	1.4803	2.3723	2.4967	1.5256	3.7960		2.4626	2.1391	4.0387	2.7133	1.1073	2.6705	1.0947	2.1525	4.0912	2.1729	4.6215
C7	1.4803	2.3723	2.4967	3.7960	1.5256	2.4626		4.0387	2.1391	1.1073	2.7133	1.0947	2.6705	4.0912	2.1525	4.6215	2.1729
H8	2.6473	2.4166	2.7271	1.0912	4.9570	2.1391	4.0387		4.7654	4.2750	2.5303	4.5640	3.0575	1.7704	5.1534	1.7891	5.9494
H9	2.6473	2.4166	2.7271	4.9570	1.0912	4.0387	2.1391	4.7654		2.5303	4.2750	3.0575	4.5640	5.1534	1.7704	5.9494	1.7891
H10	2.1387	2.6112	2.2816	4.1199	2.1792	2.7133	1.1073	4.2750	2.5303		2.4915	1.7810	3.0290	4.6600	3.0772	4.8026	2.4965
H11	2.1387	2.6112	2.2816	2.1792	4.1199	1.1073	2.7133	2.5303	4.2750	2.4915		3.0290	1.7810	3.0772	4.6600	2.4965	4.8026
H12	2.0810	3.3172	3.4700	4.0677	2.1738	2.6705	1.0947	4.5640	3.0575	1.7810	3.0290		2.4093	4.2403	2.4774	4.7778	2.5595
H13	2.0810	3.3172	3.4700	2.1738	4.0677	1.0947	2.6705	3.0575	4.5640	3.0290	1.7810	2.4093		2.4774	4.2403	2.5595	4.7778
H14	2.7090	3.2798	3.8488	1.0928	5.0310	2.1525	4.0912	1.7704	5.1534	4.6600	3.0772	4.2403	2.4774		4.9153	1.7853	6.0327
H15	2.7090	3.2798	3.8488	5.0310	1.0928	4.0912	2.1525	5.1534	1.7704	3.0772	4.6600	2.4774	4.2403	4.9153		6.0327	1.7853
H16	3.4138	3.7993	3.9273	1.0936	5.8603	2.1729	4.6215	1.7891	5.9494	4.8026	2.4965	4.7778	2.5595	1.7853	6.0327		6.7558
H17	3.4138	3.7993	3.9273	5.8603	1.0936	4.6215	2.1729	5.9494	1.7891	2.4965	4.8026	2.5595	4.7778	6.0327	1.7853	6.7558

picture of Diethylhydroxylamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O2	H3	104.622	N1	C6	C4	109.506
N1	C6	H11	110.656	N1	C6	H13	106.877
N1	C7	C5	109.506	N1	C7	H10	110.656
N1	C7	H12	106.877	O2	N1	C6	106.448
O2	N1	C7	106.448	C4	C6	H11	110.721
C4	C6	H13	111.048	C5	C7	H10	110.721
C5	C7	H12	111.048	C6	N1	C7	112.565
C6	C4	H8	108.519	C6	C4	H14	109.479
C6	C4	H16	111.049	C7	C5	H9	108.519
C7	C5	H15	109.479	C7	C5	H17	111.049
H8	C4	H14	108.313	H8	C4	H16	109.947
H9	C5	H15	108.313	H9	C5	H17	109.947
H10	C7	H12	107.958	H11	C6	H13	107.958
H14	C4	H16	109.483	H15	C5	H17	109.483

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/3-21G Charges (e)

Number	Element	Mulliken
1	N	-0.256
2	O	-0.430
3	H	0.334
4	C	-0.623
5	C	-0.623
6	C	-0.283
7	C	-0.283
8	H	0.237
9	H	0.237
10	H	0.178
11	H	0.178
12	H	0.232
13	H	0.232
14	H	0.232
15	H	0.232
16	H	0.203
17	H	0.203

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	2.017	-1.746	0.000	2.667
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.387	1.617	0.000
y	1.617	-37.020	0.000
z	0.000	0.000	-37.161

Traceless
	x	y	z
x	-3.297	1.617	0.000
y	1.617	1.754	0.000
z	0.000	0.000	1.543

Polar
3z²-r²	3.085
x²-y²	-3.367
xy	1.617
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	209.912
(<r²>)^1/2	14.488

All results from a given calculation for C₄H₁₁NO (Diethylhydroxylamine)

using model chemistry: mPW1PW91/3-21G

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: mPW1PW91/3-21G

States and conformations

All results from a given calculation for C₄H₁₁NO (Diethylhydroxylamine)