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	hartrees
Energy at 0K	-213.769336
Energy at 298.15K	-213.781990
Nuclear repulsion energy	185.784822

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3529	3369	0.26
2	A'	3139	2996	33.53
3	A'	3055	2916	36.62
4	A'	3049	2911	80.27
5	A'	3042	2905	0.09
6	A'	3026	2889	11.65
7	A'	1672	1597	20.42
8	A'	1512	1443	3.76
9	A'	1501	1433	0.38
10	A'	1489	1421	0.43
11	A'	1483	1416	0.31
12	A'	1413	1349	1.78
13	A'	1408	1344	8.38
14	A'	1381	1319	3.02
15	A'	1287	1229	6.67
16	A'	1157	1105	5.85
17	A'	1114	1063	10.32
18	A'	1083	1034	4.57
19	A'	1033	986	23.05
20	A'	923	881	45.09
21	A'	877	838	133.98
22	A'	428	408	4.51
23	A'	390	373	0.55
24	A'	177	169	1.87
25	A"	3611	3448	0.11
26	A"	3133	2991	49.43
27	A"	3098	2958	65.36
28	A"	3082	2943	0.40
29	A"	3058	2920	1.44
30	A"	1501	1433	6.31
31	A"	1399	1336	0.67
32	A"	1333	1273	0.31
33	A"	1313	1253	0.00
34	A"	1233	1177	0.02
35	A"	1050	1003	0.51
36	A"	920	879	0.02
37	A"	785	749	0.33
38	A"	735	702	4.25
39	A"	297	284	44.32
40	A"	248	237	0.14
41	A"	125	119	0.27
42	A"	112	107	2.58

Atom	x (Å)	y (Å)	z (Å)
N1	2.533	0.412	0.000
C2	1.335	-0.416	0.000
C3	0.000	0.328	0.000
C4	-1.210	-0.601	0.000
C5	-2.539	0.144	0.000
H6	2.520	1.025	0.808
H7	2.520	1.025	-0.808
H8	1.382	-1.076	0.874
H9	1.382	-1.076	-0.874
H10	-0.043	0.988	-0.877
H11	-0.043	0.988	0.877
H12	-1.158	-1.260	0.875
H13	-1.158	-1.260	-0.875
H14	-3.386	-0.547	0.000
H15	-2.633	0.785	0.882
H16	-2.633	0.785	-0.882

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
N1		1.4565	2.5346	3.8774	5.0793	1.0139	1.0139	2.0751	2.0751	2.7818	2.7818	4.1460	4.1460	5.9963	5.2539	5.2539
C2	1.4565		1.5284	2.5514	3.9143	2.0330	2.0330	1.0967	1.0967	2.1541	2.1541	2.7741	2.7741	4.7228	4.2382	4.2382
C3	2.5346	1.5284		1.5251	2.5457	2.7366	2.7366	2.1554	2.1554	1.0985	1.0985	2.1517	2.1517	3.4972	2.8139	2.8139
C4	3.8774	2.5514	1.5251		1.5237	4.1480	4.1480	2.7758	2.7758	2.1572	2.1572	1.0968	1.0968	2.1770	2.1730	2.1730
C5	5.0793	3.9143	2.5457	1.5237		5.1985	5.1985	4.1981	4.1981	2.7769	2.7769	2.1546	2.1546	1.0931	1.0942	1.0942
H6	1.0139	2.0330	2.7366	4.1480	5.1985		1.6155	2.3907	2.9224	3.0678	2.5646	4.3309	4.6459	6.1649	5.1591	5.4283
H7	1.0139	2.0330	2.7366	4.1480	5.1985	1.6155		2.9224	2.3907	2.5646	3.0678	4.6459	4.3309	6.1649	5.4283	5.1591
H8	2.0751	1.0967	2.1554	2.7758	4.1981	2.3907	2.9224		1.7489	3.0592	2.5080	2.5466	3.0898	4.8758	4.4245	4.7605
H9	2.0751	1.0967	2.1554	2.7758	4.1981	2.9224	2.3907	1.7489		2.5080	3.0592	3.0898	2.5466	4.8758	4.7605	4.4245
H10	2.7818	2.1541	1.0985	2.1572	2.7769	3.0678	2.5646	3.0592	2.5080		1.7545	3.0606	2.5092	3.7815	3.1373	2.5976
H11	2.7818	2.1541	1.0985	2.1572	2.7769	2.5646	3.0678	2.5080	3.0592	1.7545		2.5092	3.0606	3.7815	2.5976	3.1373
H12	4.1460	2.7741	2.1517	1.0968	2.1546	4.3309	4.6459	2.5466	3.0898	3.0606	2.5092		1.7504	2.4971	2.5204	3.0726
H13	4.1460	2.7741	2.1517	1.0968	2.1546	4.6459	4.3309	3.0898	2.5466	2.5092	3.0606	1.7504		2.4971	3.0726	2.5204
H14	5.9963	4.7228	3.4972	2.1770	1.0931	6.1649	6.1649	4.8758	4.8758	3.7815	3.7815	2.4971	2.4971		1.7660	1.7660
H15	5.2539	4.2382	2.8139	2.1730	1.0942	5.1591	5.4283	4.4245	4.7605	3.1373	2.5976	2.5204	3.0726	1.7660		1.7643
H16	5.2539	4.2382	2.8139	2.1730	1.0942	5.4283	5.1591	4.7605	4.4245	2.5976	3.1373	3.0726	2.5204	1.7660	1.7643

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	116.211	N1	C2	H8	107.904
N1	C2	H9	107.904	C2	N1	H6	109.455
C2	N1	H7	109.455	C2	C3	C4	113.343
C2	C3	H10	109.071	C2	C3	H11	109.071
C3	C2	H8	109.277	C3	C2	H9	109.277
C3	C4	C5	113.227	C3	C4	H12	109.209
C3	C4	H13	109.209	C4	C3	H10	109.548
C4	C3	H11	109.548	C4	C5	H14	111.535
C4	C5	H15	111.151	C4	C5	H16	111.151
C5	C4	H12	109.533	C5	C4	H13	109.533
H6	N1	H7	105.628	H8	C2	H9	105.760
H10	C3	H11	105.996	H12	C4	H13	105.866
H14	C5	H15	107.680	H14	C5	H16	107.680
H15	C5	H16	107.453

All results from a given calculation for C(NH₂)H₂CH₂CH₂CH₃ (1-Butanamine)

using model chemistry: mPW1PW91/6-31G(2df,p)

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	-0.563
2	C	-0.177
3	C	-0.232
4	C	-0.227
5	C	-0.449
6	H	0.244
7	H	0.244
8	H	0.130
9	H	0.130
10	H	0.115
11	H	0.115
12	H	0.126
13	H	0.126
14	H	0.140
15	H	0.139
16	H	0.139

	x	y	z	Total
	-1.031	0.800	0.000	1.305
CHELPG
AIM
ESP

	x	y	z
x	8.949	0.342	0.000
y	0.342	7.335	0.000
z	0.000	0.000	7.106

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C(NH2)H2CH2CH2CH3 (1-Butanamine)

using model chemistry: mPW1PW91/6-31G(2df,p)

States and conformations

All results from a given calculation for C(NH₂)H₂CH₂CH₂CH₃ (1-Butanamine)