CCCBDB calculation results Page

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

Energy calculated at B97D3/6-31G*

	hartrees
Energy at 0K	-288.785363
Energy at 298.15K	-288.798645
HF Energy	-288.785363
Nuclear repulsion energy

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 B97D3/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3364	3298	18.82
2	A'	3102	3041	49.20
3	A'	3081	3021	47.84
4	A'	3024	2965	49.49
5	A'	3008	2949	4.57
6	A'	2844	2788	178.51
7	A'	1516	1486	6.88
8	A'	1491	1461	1.07
9	A'	1486	1457	17.64
10	A'	1428	1400	29.98
11	A'	1412	1385	17.09
12	A'	1387	1360	0.04
13	A'	1298	1272	2.44
14	A'	1166	1143	1.53
15	A'	1148	1125	10.48
16	A'	1050	1029	3.48
17	A'	913	895	10.88
18	A'	824	808	1.97
19	A'	741	727	21.30
20	A'	456	447	4.11
21	A'	421	413	0.08
22	A'	214	209	0.23
23	A'	208	204	2.09
24	A'	108	106	0.38
25	A"	3101	3040	0.16
26	A"	3081	3021	15.58
27	A"	3012	2953	2.26
28	A"	3006	2948	53.46
29	A"	2828	2773	8.58
30	A"	1513	1483	0.57
31	A"	1488	1459	0.84
32	A"	1475	1446	2.16
33	A"	1403	1375	17.84
34	A"	1362	1335	42.14
35	A"	1289	1263	1.84
36	A"	1184	1161	0.45
37	A"	1081	1060	0.01
38	A"	1053	1032	26.92
39	A"	939	921	0.02
40	A"	801	785	0.00
41	A"	544	533	30.50
42	A"	419	411	81.66
43	A"	342	335	3.04
44	A"	246	241	0.01
45	A"	135	133	0.17

Unscaled Zero Point Vibrational Energy (zpe) 32993.9 cm^-1
Scaled (by 0.9804) Zero Point Vibrational Energy (zpe) 32347.2 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 B97D3/6-31G*

A	B	C
0.25499	0.06673	0.05839

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

Geometric Data calculated at B97D3/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-0.184	-0.162	0.000
O2	1.078	-0.854	0.000
H3	1.769	-0.145	0.000
C4	-0.262	-0.205	2.482
C5	-0.262	-0.205	-2.482
C6	-0.262	0.654	1.218
C7	-0.262	0.654	-1.218
H8	0.665	-0.788	2.552
H9	0.665	-0.788	-2.552
H10	0.573	1.393	-1.251
H11	0.573	1.393	1.251
H12	-1.196	1.231	-1.149
H13	-1.196	1.231	1.149
H14	-1.107	-0.906	2.464
H15	-1.107	-0.906	-2.464
H16	-0.347	0.431	3.375
H17	-0.347	0.431	-3.375

Atom - Atom Distances (Å)

	N1	O2	H3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
N1		1.4390	1.9530	2.4836	2.4836	1.4681	1.4681	2.7610	2.7610	2.1347	2.1347	2.0705	2.0705	2.7343	2.7343	3.4307	3.4307
O2	1.4390		0.9902	2.8940	2.8940	2.3559	2.3559	2.5856	2.5856	2.6208	2.6208	3.2925	3.2925	3.2933	3.2933	3.8823	3.8823
H3	1.9530	0.9902		3.2073	3.2073	2.4989	2.4989	2.8536	2.8536	2.3150	2.3150	3.4652	3.4652	3.8627	3.8627	4.0250	4.0250
C4	2.4836	2.8940	3.2073		4.9641	1.5276	3.7987	1.0967	5.1512	4.1455	2.1836	4.0155	2.1708	1.0985	5.0664	1.0996	5.8922
C5	2.4836	2.8940	3.2073	4.9641		3.7987	1.5276	5.1512	1.0967	2.1836	4.1455	2.1708	4.0155	5.0664	1.0985	5.8922	1.0996
C6	1.4681	2.3559	2.4989	1.5276	3.7987		2.4368	2.1710	4.1411	2.7095	1.1162	2.6104	1.1011	2.1676	4.0874	2.1699	4.5998
C7	1.4681	2.3559	2.4989	3.7987	1.5276	2.4368		4.1411	2.1710	1.1162	2.7095	1.1011	2.6104	4.0874	2.1676	4.5998	2.1699
H8	2.7610	2.5856	2.8536	1.0967	5.1512	2.1710	4.1411		5.1031	4.3845	2.5414	4.6085	3.0834	1.7778	5.3205	1.7853	6.1348
H9	2.7610	2.5856	2.8536	5.1512	1.0967	4.1411	2.1710	5.1031		2.5414	4.3845	3.0834	4.6085	5.3205	1.7778	6.1348	1.7853
H10	2.1347	2.6208	2.3150	4.1455	2.1836	2.7095	1.1162	4.3845	2.5414		2.5014	1.7801	2.9865	4.6808	3.0958	4.8138	2.5076
H11	2.1347	2.6208	2.3150	2.1836	4.1455	1.1162	2.7095	2.5414	4.3845	2.5014		2.9865	1.7801	3.0958	4.6808	2.5076	4.8138
H12	2.0705	3.2925	3.4652	4.0155	2.1708	2.6104	1.1011	4.6085	3.0834	1.7801	2.9865		2.2989	4.1992	2.5110	4.6727	2.5132
H13	2.0705	3.2925	3.4652	2.1708	4.0155	1.1011	2.6104	3.0834	4.6085	2.9865	1.7801	2.2989		2.5110	4.1992	2.5132	4.6727
H14	2.7343	3.2933	3.8627	1.0985	5.0664	2.1676	4.0874	1.7778	5.3205	4.6808	3.0958	4.1992	2.5110		4.9278	1.7875	6.0382
H15	2.7343	3.2933	3.8627	5.0664	1.0985	4.0874	2.1676	5.3205	1.7778	3.0958	4.6808	2.5110	4.1992	4.9278		6.0382	1.7875
H16	3.4307	3.8823	4.0250	1.0996	5.8922	2.1699	4.5998	1.7853	6.1348	4.8138	2.5076	4.6727	2.5132	1.7875	6.0382		6.7504
H17	3.4307	3.8823	4.0250	5.8922	1.0996	4.5998	2.1699	6.1348	1.7853	2.5076	4.8138	2.5132	4.6727	6.0382	1.7875	6.7504

picture of Diethylhydroxylamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O2	H3	105.878	N1	C6	C4	112.387
N1	C6	H11	110.435	N1	C6	H13	106.568
N1	C7	C5	112.387	N1	C7	H10	110.435
N1	C7	H12	106.568	O2	N1	C6	108.790
O2	N1	C7	108.790	C4	C6	H11	110.471
C4	C6	H13	110.070	C5	C7	H10	110.471
C5	C7	H12	110.070	C6	N1	C7	112.673
C6	C4	H8	110.523	C6	C4	H14	110.141
C6	C4	H16	110.570	C7	C5	H9	110.523
C7	C5	H15	110.141	C7	C5	H17	110.570
H8	C4	H14	108.145	H8	C4	H16	108.680
H9	C5	H15	108.145	H9	C5	H17	108.680
H10	C7	H12	106.681	H11	C6	H13	106.681
H14	C4	H16	108.717	H15	C5	H17	108.717

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31G* Charges (e)

Number	Element	Mulliken
1	N	-0.155
2	O	-0.492
3	H	0.356
4	C	-0.450
5	C	-0.450
6	C	-0.128
7	C	-0.128
8	H	0.168
9	H	0.168
10	H	0.101
11	H	0.101
12	H	0.148
13	H	0.148
14	H	0.163
15	H	0.163
16	H	0.143
17	H	0.143

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

	x	y	z	Total
	0.279	2.195	0.000	2.213
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.520	0.619	0.000
y	0.619	-40.918	0.000
z	0.000	0.000	-37.361

Traceless
	x	y	z
x	2.620	0.619	0.000
y	0.619	-3.978	0.000
z	0.000	0.000	1.358

Polar
3z²-r²	2.716
x²-y²	4.398
xy	0.619
xz	0.000
yz	0.000

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

	x	y	z
x	8.097	-0.213	0.000
y	-0.213	7.743	0.000
z	0.000	0.000	9.928

<r²> (average value of r²) Å²

<r²>	212.589
(<r²>)^1/2	14.580

All results from a given calculation for C₄H₁₁NO (Diethylhydroxylamine)

using model chemistry: B97D3/6-31G*

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: B97D3/6-31G*

States and conformations

All results from a given calculation for C₄H₁₁NO (Diethylhydroxylamine)