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	hartrees
Energy at 0K	-213.690592
Energy at 298.15K	-213.703315
HF Energy	-213.367134
Nuclear repulsion energy	188.971387

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3515	3360	0.16
2	A'	3136	2997	43.75
3	A'	3117	2979	64.97
4	A'	3062	2927	57.84
5	A'	3054	2919	5.98
6	A'	2949	2818	171.33
7	A'	1545	1477	1.51
8	A'	1517	1450	2.33
9	A'	1508	1441	13.43
10	A'	1439	1376	4.02
11	A'	1411	1349	0.72
12	A'	1331	1272	4.29
13	A'	1242	1188	1.53
14	A'	1176	1124	11.47
15	A'	1068	1021	6.68
16	A'	910	869	5.00
17	A'	835	798	0.74
18	A'	767	734	73.82
19	A'	426	407	0.28
20	A'	261	250	0.78
21	A'	185	177	0.77
22	A'	110	105	1.07
23	A"	3136	2997	10.23
24	A"	3116	2979	17.70
25	A"	3060	2924	6.87
26	A"	3053	2918	24.39
27	A"	2945	2815	13.78
28	A"	1533	1466	3.43
29	A"	1519	1452	4.50
30	A"	1513	1446	9.39
31	A"	1490	1424	19.20
32	A"	1422	1359	11.04
33	A"	1370	1309	26.14
34	A"	1298	1240	3.83
35	A"	1169	1118	51.30
36	A"	1125	1075	11.12
37	A"	1077	1029	1.32
38	A"	952	910	0.51
39	A"	817	781	0.42
40	A"	428	409	0.42
41	A"	261	249	0.69
42	A"	113	108	0.89

Atom	x (Å)	y (Å)	z (Å)
N1	0.017	-0.278	0.000
C2	0.017	0.518	1.218
C3	0.017	0.518	-1.218
C4	0.017	-0.372	2.448
C5	0.017	-0.372	-2.448
H6	-0.789	-0.891	0.000
H7	-0.832	1.216	1.264
H8	0.919	1.131	1.210
H9	-0.832	1.216	-1.264
H10	0.919	1.131	-1.210
H11	0.054	0.222	3.358
H12	-0.886	-0.982	2.487
H13	0.874	-1.041	2.430
H14	0.054	0.222	-3.358
H15	-0.886	-0.982	-2.487
H16	0.874	-1.041	-2.430

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
N1		1.4549	1.4549	2.4494	2.4494	1.0130	2.1332	2.0645	2.1332	2.0645	3.3957	2.7375	2.6875	3.3957	2.7375	2.6875
C2	1.4549		2.4359	1.5181	3.7721	2.0295	1.0999	1.0907	2.7144	2.6613	2.1613	2.1619	2.1529	4.5861	4.0974	4.0589
C3	1.4549	2.4359		3.7721	1.5181	2.0295	2.7144	2.6613	1.0999	1.0907	4.5861	4.0974	4.0589	2.1613	2.1619	2.1529
C4	2.4494	1.5181	3.7721		4.8952	2.6288	2.1549	2.1461	4.1255	4.0557	1.0881	1.0900	1.0873	5.8365	5.0531	4.9975
C5	2.4494	3.7721	1.5181	4.8952		2.6288	4.1255	4.0557	2.1549	2.1461	5.8365	5.0531	4.9975	1.0881	1.0900	1.0873
H6	1.0130	2.0295	2.0295	2.6288	2.6288		2.4575	2.9105	2.4575	2.9105	3.6373	2.4902	2.9488	3.6373	2.4902	2.9488
H7	2.1332	1.0999	2.7144	2.1549	4.1255	2.4575		1.7539	2.5282	3.0319	2.4820	2.5156	3.0602	4.8106	4.3476	4.6532
H8	2.0645	1.0907	2.6613	2.1461	4.0557	2.9105	1.7539		3.0319	2.4193	2.4883	3.0581	2.4920	4.7373	4.6243	4.2389
H9	2.1332	2.7144	1.0999	4.1255	2.1549	2.4575	2.5282	3.0319		1.7539	4.8106	4.3476	4.6532	2.4820	2.5156	3.0602
H10	2.0645	2.6613	1.0907	4.0557	2.1461	2.9105	3.0319	2.4193	1.7539		4.7373	4.6243	4.2389	2.4883	3.0581	2.4920
H11	3.3957	2.1613	4.5861	1.0881	5.8365	3.6373	2.4820	2.4883	4.8106	4.7373		1.7585	1.7689	6.7170	6.0414	5.9813
H12	2.7375	2.1619	4.0974	1.0900	5.0531	2.4902	2.5156	3.0581	4.3476	4.6243	1.7585		1.7616	6.0414	4.9734	5.2226
H13	2.6875	2.1529	4.0589	1.0873	4.9975	2.9488	3.0602	2.4920	4.6532	4.2389	1.7689	1.7616		5.9813	5.2226	4.8604
H14	3.3957	4.5861	2.1613	5.8365	1.0881	3.6373	4.8106	4.7373	2.4820	2.4883	6.7170	6.0414	5.9813		1.7585	1.7689
H15	2.7375	4.0974	2.1619	5.0531	1.0900	2.4902	4.3476	4.6243	2.5156	3.0581	6.0414	4.9734	5.2226	1.7585		1.7616
H16	2.6875	4.0589	2.1529	4.9975	1.0873	2.9488	4.6532	4.2389	3.0602	2.4920	5.9813	5.2226	4.8604	1.7689	1.7616

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	110.933	N1	C2	H7	112.477
N1	C2	H8	107.519	N1	C3	C5	110.933
N1	C3	H9	112.477	N1	C3	H10	107.519
C2	N1	C3	113.670	C2	N1	H6	109.332
C2	C4	H11	110.974	C2	C4	H12	110.915
C2	C4	H13	110.356	C3	N1	H6	109.332
C3	C5	H14	110.974	C3	C5	H15	110.915
C3	C5	H16	110.356	C4	C2	H7	109.765
C4	C2	H8	109.612	C5	C3	H8	150.917
C5	C3	H10	109.612	H7	C2	H8	106.380
H9	C3	H10	106.380	H11	C4	H12	107.682
H11	C4	H13	108.801	H12	C4	H13	108.012
H14	C5	H15	107.682	H14	C5	H16	108.801
H15	C5	H16	108.012

All results from a given calculation for NH(C₂H₅)₂ (diethylamine)

using model chemistry: B2PLYP=FULL/cc-pVTZ

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 NH(C2H5)2 (diethylamine)

using model chemistry: B2PLYP=FULL/cc-pVTZ

States and conformations

All results from a given calculation for NH(C₂H₅)₂ (diethylamine)