CCCBDB calculation results Page

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

Energy calculated at MP3=FULL/6-31+G**

	hartrees
Energy at 0K	-288.174013
Energy at 298.15K	-288.187572
HF Energy	-287.140152
Nuclear repulsion energy	264.230897

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 MP3=FULL/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3731	3476	0.13
2	A'	3242	3020	39.79
3	A'	3222	3001	36.13
4	A'	3180	2962	33.79
5	A'	3139	2924	2.54
6	A'	3018	2812	147.17
7	A'	1565	1458	10.00
8	A'	1548	1442	0.20
9	A'	1542	1436	15.56
10	A'	1489	1387	12.46
11	A'	1453	1354	32.81
12	A'	1440	1341	15.65
13	A'	1344	1252	3.46
14	A'	1239	1154	1.68
15	A'	1207	1125	11.35
16	A'	1127	1050	2.48
17	A'	995	927	13.28
18	A'	852	794	2.22
19	A'	810	754	17.45
20	A'	485	452	4.18
21	A'	438	408	0.07
22	A'	219	204	0.48
23	A'	214	199	2.05
24	A'	112	105	0.56
25	A"	3241	3020	0.01
26	A"	3221	3001	14.20
27	A"	3168	2952	0.10
28	A"	3138	2924	48.96
29	A"	3009	2803	3.66
30	A"	1561	1454	0.41
31	A"	1542	1436	1.14
32	A"	1537	1432	2.18
33	A"	1470	1369	23.65
34	A"	1435	1337	20.80
35	A"	1336	1245	0.96
36	A"	1247	1161	1.83
37	A"	1138	1060	6.94
38	A"	1115	1039	11.52
39	A"	987	920	0.01
40	A"	828	771	0.20
41	A"	561	523	23.15
42	A"	416	388	117.61
43	A"	353	329	5.93
44	A"	256	239	0.00
45	A"	133	124	0.06

Unscaled Zero Point Vibrational Energy (zpe) 34650.6 cm^-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 32280.5 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 MP3=FULL/6-31+G**

A	B	C
0.25715	0.06752	0.05921

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

Geometric Data calculated at MP3=FULL/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-0.148	-0.160	0.000
O2	1.122	-0.784	0.000
H3	1.789	-0.077	0.000
C4	-0.277	-0.226	2.460
C5	-0.277	-0.226	-2.460
C6	-0.277	0.640	1.211
C7	-0.277	0.640	-1.211
H8	0.658	-0.771	2.557
H9	0.658	-0.771	-2.557
H10	0.528	1.392	-1.268
H11	0.528	1.392	1.268
H12	-1.219	1.181	-1.130
H13	-1.219	1.181	1.130
H14	-1.091	-0.947	2.412
H15	-1.091	-0.947	-2.412
H16	-0.411	0.395	3.344
H17	-0.411	0.395	-3.344

Atom - Atom Distances (Å)

	N1	O2	H3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
N1		1.4148	1.9392	2.4644	2.4644	1.4571	1.4571	2.7494	2.7494	2.1153	2.1153	2.0549	2.0549	2.7067	2.7067	3.3998	3.3998
O2	1.4148		0.9721	2.8844	2.8844	2.3348	2.3348	2.5984	2.5984	2.5879	2.5879	3.2586	3.2586	3.2770	3.2770	3.8627	3.8627
H3	1.9392	0.9721		3.2165	3.2165	2.5006	2.5006	2.8807	2.8807	2.3154	2.3154	3.4515	3.4515	3.8560	3.8560	4.0306	4.0306
C4	2.4644	2.8844	3.2165		4.9202	1.5200	3.7721	1.0864	5.1320	4.1437	2.1652	3.9695	2.1537	1.0877	4.9919	1.0888	5.8387
C5	2.4644	2.8844	3.2165	4.9202		3.7721	1.5200	5.1320	1.0864	2.1652	4.1437	2.1537	3.9695	4.9919	1.0877	5.8387	1.0888
C6	1.4571	2.3348	2.5006	1.5200	3.7721		2.4224	2.1623	4.1305	2.7134	1.1033	2.5809	1.0894	2.1500	4.0384	2.1509	4.5636
C7	1.4571	2.3348	2.5006	3.7721	1.5200	2.4224		4.1305	2.1623	1.1033	2.7134	1.0894	2.5809	4.0384	2.1500	4.5636	2.1509
H8	2.7494	2.5984	2.8807	1.0864	5.1320	2.1623	4.1305		5.1131	4.3964	2.5212	4.5744	3.0611	1.7630	5.2702	1.7669	6.1088
H9	2.7494	2.5984	2.8807	5.1320	1.0864	4.1305	2.1623	5.1131		2.5212	4.3964	3.0611	4.5744	5.2702	1.7630	6.1088	1.7669
H10	2.1153	2.5879	2.3154	4.1437	2.1652	2.7134	1.1033	4.3964	2.5212		2.5370	1.7649	2.9746	4.6517	3.0659	4.8113	2.4863
H11	2.1153	2.5879	2.3154	2.1652	4.1437	1.1033	2.7134	2.5212	4.3964	2.5370		2.9746	1.7649	3.0659	4.6517	2.4863	4.8113
H12	2.0549	3.2586	3.4515	3.9695	2.1537	2.5809	1.0894	4.5744	3.0611	1.7649	2.9746		2.2599	4.1344	2.4882	4.6138	2.4846
H13	2.0549	3.2586	3.4515	2.1537	3.9695	1.0894	2.5809	3.0611	4.5744	2.9746	1.7649	2.2599		2.4882	4.1344	2.4846	4.6138
H14	2.7067	3.2770	3.8560	1.0877	4.9919	2.1500	4.0384	1.7630	5.2702	4.6517	3.0659	4.1344	2.4882		4.8242	1.7700	5.9495
H15	2.7067	3.2770	3.8560	4.9919	1.0877	4.0384	2.1500	5.2702	1.7630	3.0659	4.6517	2.4882	4.1344	4.8242		5.9495	1.7700
H16	3.3998	3.8627	4.0306	1.0888	5.8387	2.1509	4.5636	1.7669	6.1088	4.8113	2.4863	4.6138	2.4846	1.7700	5.9495		6.6878
H17	3.3998	3.8627	4.0306	5.8387	1.0888	4.5636	2.1509	6.1088	1.7669	2.4863	4.8113	2.4846	4.6138	5.9495	1.7700	6.6878

picture of Diethylhydroxylamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O2	H3	107.214	N1	C6	C4	111.720
N1	C6	H11	110.653	N1	C6	H13	106.706
N1	C7	C5	111.720	N1	C7	H10	110.653
N1	C7	H12	106.706	O2	N1	C6	108.765
O2	N1	C7	108.765	C4	C6	H11	110.245
C4	C6	H13	110.154	C5	C7	H10	110.245
C5	C7	H12	110.154	C6	N1	C7	112.444
C6	C4	H8	111.024	C6	C4	H14	109.966
C6	C4	H16	109.963	C7	C5	H9	111.024
C7	C5	H15	109.966	C7	C5	H17	109.963
H8	C4	H14	108.372	H8	C4	H16	108.641
H9	C5	H15	108.372	H9	C5	H17	108.641
H10	C7	H12	107.204	H11	C6	H13	107.204
H14	C4	H16	108.821	H15	C5	H17	108.821

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₄H₁₁NO (Diethylhydroxylamine)

using model chemistry: MP3=FULL/6-31+G**

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: MP3=FULL/6-31+G**

States and conformations

All results from a given calculation for C₄H₁₁NO (Diethylhydroxylamine)