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	hartrees
Energy at 0K	-213.744192
Energy at 298.15K	-213.756687
HF Energy	-213.744192
Nuclear repulsion energy	184.934318

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3420	3375	3.68
2	A'	3034	2994	48.93
3	A'	2964	2926	50.70
4	A'	2959	2921	87.93
5	A'	2949	2911	7.14
6	A'	2935	2897	12.33
7	A'	1632	1610	20.46
8	A'	1482	1463	4.98
9	A'	1471	1452	0.63
10	A'	1461	1442	0.24
11	A'	1453	1434	0.15
12	A'	1383	1365	1.30
13	A'	1361	1343	9.55
14	A'	1349	1332	1.71
15	A'	1265	1249	4.11
16	A'	1114	1100	4.60
17	A'	1053	1039	8.50
18	A'	1033	1019	5.41
19	A'	985	972	21.61
20	A'	890	878	17.98
21	A'	829	818	148.86
22	A'	421	415	5.10
23	A'	385	380	0.30
24	A'	176	174	2.27
25	A"	3499	3454	0.01
26	A"	3029	2990	73.10
27	A"	3002	2963	69.27
28	A"	2981	2942	3.66
29	A"	2959	2921	1.06
30	A"	1471	1452	6.78
31	A"	1363	1345	0.70
32	A"	1307	1290	0.34
33	A"	1283	1266	0.01
34	A"	1202	1186	0.00
35	A"	1030	1017	0.48
36	A"	904	893	0.00
37	A"	774	764	0.31
38	A"	723	713	2.80
39	A"	272	268	41.32
40	A"	239	236	0.18
41	A"	116	114	0.06
42	A"	104	102	2.67

Atom	x (Å)	y (Å)	z (Å)
N1	2.550	0.396	0.000
C2	1.335	-0.428	0.000
C3	0.000	0.330	0.000
C4	-1.221	-0.595	0.000
C5	-2.551	0.164	0.000
H6	2.555	1.009	0.813
H7	2.555	1.009	-0.813
H8	1.379	-1.087	0.878
H9	1.379	-1.087	-0.878
H10	-0.038	0.989	-0.880
H11	-0.038	0.989	0.880
H12	-1.174	-1.255	0.878
H13	-1.174	-1.255	-0.878
H14	-3.406	-0.521	0.000
H15	-2.637	0.806	0.884
H16	-2.637	0.806	-0.884

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
N1		1.4683	2.5512	3.8997	5.1063	1.0178	1.0178	2.0838	2.0838	2.7973	2.7973	4.1673	4.1673	6.0263	5.2780	5.2780
C2	1.4683		1.5356	2.5620	3.9310	2.0526	2.0526	1.0982	1.0982	2.1608	2.1608	2.7840	2.7840	4.7421	4.2527	4.2527
C3	2.5512	1.5356		1.5321	2.5561	2.7661	2.7661	2.1630	2.1630	1.1002	1.1002	2.1586	2.1586	3.5104	2.8217	2.8217
C4	3.8997	2.5620	1.5321		1.5311	4.1827	4.1827	2.7878	2.7878	2.1645	2.1645	1.0989	1.0989	2.1860	2.1797	2.1797
C5	5.1063	3.9310	2.5561	1.5311		5.2389	5.2389	4.2162	4.2162	2.7874	2.7874	2.1630	2.1630	1.0954	1.0964	1.0964
H6	1.0178	2.0526	2.7661	4.1827	5.2389		1.6263	2.4037	2.9382	3.0971	2.5941	4.3627	4.6785	6.2076	5.1966	5.4663
H7	1.0178	2.0526	2.7661	4.1827	5.2389	1.6263		2.9382	2.4037	2.5941	3.0971	4.6785	4.3627	6.2076	5.4663	5.1966
H8	2.0838	1.0982	2.1630	2.7878	4.2162	2.4037	2.9382		1.7553	3.0669	2.5133	2.5583	3.1027	4.8974	4.4397	4.7765
H9	2.0838	1.0982	2.1630	2.7878	4.2162	2.9382	2.4037	1.7553		2.5133	3.0669	3.1027	2.5583	4.8974	4.7765	4.4397
H10	2.7973	2.1608	1.1002	2.1645	2.7874	3.0971	2.5941	3.0669	2.5133		1.7599	3.0684	2.5151	3.7943	3.1465	2.6054
H11	2.7973	2.1608	1.1002	2.1645	2.7874	2.5941	3.0971	2.5133	3.0669	1.7599		2.5151	3.0684	3.7943	2.6054	3.1465
H12	4.1673	2.7840	2.1586	1.0989	2.1630	4.3627	4.6785	2.5583	3.1027	3.0684	2.5151		1.7555	2.5082	2.5276	3.0811
H13	4.1673	2.7840	2.1586	1.0989	2.1630	4.6785	4.3627	3.1027	2.5583	2.5151	3.0684	1.7555		2.5082	3.0811	2.5276
H14	6.0263	4.7421	3.5104	2.1860	1.0954	6.2076	6.2076	4.8974	4.8974	3.7943	3.7943	2.5082	2.5082		1.7703	1.7703
H15	5.2780	4.2527	2.8217	2.1797	1.0964	5.1966	5.4663	4.4397	4.7765	3.1465	2.6054	2.5276	3.0811	1.7703		1.7684
H16	5.2780	4.2527	2.8217	2.1797	1.0964	5.4663	5.1966	4.7765	4.4397	2.6054	3.1465	3.0811	2.5276	1.7703	1.7684

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	116.211	N1	C2	H8	107.866
N1	C2	H9	107.866	C2	N1	H6	110.750
C2	N1	H7	110.750	C2	C3	C4	113.380
C2	C3	H10	108.973	C2	C3	H11	108.973
C3	C2	H8	109.188	C3	C2	H9	109.188
C3	C4	C5	113.149	C3	C4	H12	109.166
C3	C4	H13	109.166	C4	C3	H10	109.476
C4	C3	H11	109.476	C4	C5	H14	111.507
C4	C5	H15	111.036	C4	C5	H16	111.036
C5	C4	H12	109.485	C5	C4	H13	109.485
H6	N1	H7	106.808	H8	C2	H9	106.046
H10	C3	H11	106.319	H12	C4	H13	106.150
H14	C5	H15	107.754	H14	C5	H16	107.754
H15	C5	H16	107.577

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

using model chemistry: B97D3/6-311+G(3df,2p)

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	-0.777
2	C	0.118
3	C	-0.175
4	C	-0.151
5	C	-0.441
6	H	0.182
7	H	0.182
8	H	0.106
9	H	0.106
10	H	0.123
11	H	0.123
12	H	0.122
13	H	0.122
14	H	0.114
15	H	0.123
16	H	0.123

	x	y	z	Total
	-1.130	0.704	0.000	1.331
CHELPG
AIM
ESP

	x	y	z
x	11.419	0.124	0.000
y	0.124	9.037	0.000
z	0.000	0.000	8.264

<r²>	195.498
(<r²>)^1/2	13.982

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

using model chemistry: B97D3/6-311+G(3df,2p)

States and conformations

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