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	hartrees
Energy at 0K	-212.556813
Energy at 298.15K	-212.569508
HF Energy	-212.556813
Nuclear repulsion energy	187.218428

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3422	3289	2.25
2	A'	3149	3027	36.02
3	A'	3125	3004	57.32
4	A'	3069	2950	45.90
5	A'	3055	2937	9.09
6	A'	2934	2820	161.34
7	A'	1585	1523	2.13
8	A'	1565	1504	3.28
9	A'	1552	1492	18.96
10	A'	1450	1393	9.07
11	A'	1432	1376	0.08
12	A'	1341	1289	0.83
13	A'	1253	1205	2.74
14	A'	1171	1126	9.49
15	A'	1044	1003	1.71
16	A'	922	886	9.78
17	A'	856	823	7.12
18	A'	694	668	102.62
19	A'	422	406	0.76
20	A'	263	252	1.15
21	A'	184	177	1.59
22	A'	104	100	1.59
23	A"	3149	3027	8.62
24	A"	3125	3003	15.04
25	A"	3067	2948	2.38
26	A"	3055	2936	21.93
27	A"	2927	2813	14.14
28	A"	1573	1512	1.48
29	A"	1562	1501	3.60
30	A"	1557	1496	8.99
31	A"	1511	1453	9.58
32	A"	1447	1391	18.25
33	A"	1373	1319	31.07
34	A"	1320	1269	7.82
35	A"	1157	1112	37.89
36	A"	1134	1090	37.85
37	A"	1078	1037	0.42
38	A"	947	910	0.08
39	A"	844	811	0.96
40	A"	422	405	1.33
41	A"	262	252	0.96
42	A"	124	119	1.55

Atom	x (Å)	y (Å)	z (Å)
N1	0.016	-0.270	0.000
C2	0.016	0.536	1.235
C3	0.016	0.536	-1.235
C4	0.016	-0.388	2.460
C5	0.016	-0.388	-2.460
H6	-0.776	-0.923	0.000
H7	-0.837	1.241	1.298
H8	0.933	1.140	1.233
H9	-0.837	1.241	-1.298
H10	0.933	1.140	-1.233
H11	0.095	0.191	3.387
H12	-0.911	-0.974	2.501
H13	0.861	-1.079	2.391
H14	0.095	0.191	-3.387
H15	-0.911	-0.974	-2.501
H16	0.861	-1.079	-2.391

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
N1		1.4747	1.4747	2.4628	2.4628	1.0268	2.1672	2.0851	2.1672	2.0851	3.4194	2.7587	2.6617	3.4194	2.7587	2.6617
C2	1.4747		2.4705	1.5337	3.8088	2.0691	1.1086	1.0980	2.7649	2.7011	2.1809	2.1775	2.1582	4.6360	4.1351	4.0582
C3	1.4747	2.4705		3.8088	1.5337	2.0691	2.7649	2.7011	1.1086	1.0980	4.6360	4.1351	4.0582	2.1809	2.1775	2.1582
C4	2.4628	1.5337	3.8088		4.9200	2.6393	2.1747	2.1634	4.1840	4.0999	1.0958	1.0977	1.0946	5.8763	5.0808	4.9720
C5	2.4628	3.8088	1.5337	4.9200		2.6393	4.1840	4.0999	2.1747	2.1634	5.8763	5.0808	4.9720	1.0958	1.0977	1.0946
H6	1.0268	2.0691	2.0691	2.6393	2.6393		2.5247	2.9489	2.5247	2.9489	3.6707	2.5052	2.9019	3.6707	2.5052	2.9019
H7	2.1672	1.1086	2.7649	2.1747	4.1840	2.5247		1.7734	2.5970	3.0899	2.5169	2.5221	3.0760	4.8916	4.3990	4.6774
H8	2.0851	1.0980	2.7011	2.1634	4.0999	2.9489	1.7734		3.0899	2.4653	2.4987	3.0786	2.5043	4.7901	4.6701	4.2496
H9	2.1672	2.7649	1.1086	4.1840	2.1747	2.5247	2.5970	3.0899		1.7734	4.8916	4.3990	4.6774	2.5169	2.5221	3.0760
H10	2.0851	2.7011	1.0980	4.0999	2.1634	2.9489	3.0899	2.4653	1.7734		4.7901	4.6701	4.2496	2.4987	3.0786	2.5043
H11	3.4194	2.1809	4.6360	1.0958	5.8763	3.6707	2.5169	2.4987	4.8916	4.7901		1.7765	1.7872	6.7744	6.0862	5.9652
H12	2.7587	2.1775	4.1351	1.0977	5.0808	2.5052	2.5221	3.0786	4.3990	4.6701	1.7765		1.7787	6.0862	5.0020	5.2038
H13	2.6617	2.1582	4.0582	1.0946	4.9720	2.9019	3.0760	2.5043	4.6774	4.2496	1.7872	1.7787		5.9652	5.2038	4.7811
H14	3.4194	4.6360	2.1809	5.8763	1.0958	3.6707	4.8916	4.7901	2.5169	2.4987	6.7744	6.0862	5.9652		1.7765	1.7872
H15	2.7587	4.1351	2.1775	5.0808	1.0977	2.5052	4.3990	4.6701	2.5221	3.0786	6.0862	5.0020	5.2038	1.7765		1.7787
H16	2.6617	4.0582	2.1582	4.9720	1.0946	2.9019	4.6774	4.2496	3.0760	2.5043	5.9652	5.2038	4.7811	1.7872	1.7787

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	109.884	N1	C2	H7	113.295
N1	C2	H8	107.384	N1	C3	C5	109.884
N1	C3	H9	113.295	N1	C3	H10	107.384
C2	N1	C3	113.782	C2	N1	H6	110.333
C2	C4	H11	110.971	C2	C4	H12	110.590
C2	C4	H13	109.255	C3	N1	H6	110.333
C3	C5	H14	110.971	C3	C5	H15	110.590
C3	C5	H16	109.255	C4	C2	H7	109.727
C4	C2	H8	109.466	C5	C3	H8	149.804
C5	C3	H10	109.466	H7	C2	H8	106.967
H9	C3	H10	106.967	H11	C4	H12	108.171
H11	C4	H13	109.352	H12	C4	H13	108.452
H14	C5	H15	108.171	H14	C5	H16	109.352
H15	C5	H16	108.452

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

using model chemistry: B3PW91/3-21G

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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Number	Element	Mulliken
1	N	-0.582
2	C	-0.257
3	C	-0.257
4	C	-0.626
5	C	-0.626
6	H	0.278
7	H	0.178
8	H	0.220
9	H	0.178
10	H	0.220
11	H	0.207
12	H	0.202
13	H	0.228
14	H	0.207
15	H	0.202
16	H	0.228

	x	y	z	Total
	-0.871	0.382	0.000	0.951
CHELPG
AIM
ESP

	x	y	z
x	6.375	0.156	0.000
y	0.156	6.751	0.000
z	0.000	0.000	8.677

<r²>	188.508
(<r²>)^1/2	13.730

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

using model chemistry: B3PW91/3-21G

States and conformations

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