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	hartrees
Energy at 0K	-213.667361
Energy at 298.15K	-213.679890
Nuclear repulsion energy	184.689487

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3571	3420	0.18
2	A'	3131	2999	44.88
3	A'	3045	2916	34.61
4	A'	3044	2915	91.70
5	A'	3031	2903	21.87
6	A'	3019	2891	10.49
7	A'	1713	1640	30.88
8	A'	1553	1487	8.13
9	A'	1541	1476	1.36
10	A'	1533	1469	0.32
11	A'	1525	1460	0.82
12	A'	1455	1394	4.42
13	A'	1415	1355	8.69
14	A'	1408	1348	0.46
15	A'	1325	1269	0.21
16	A'	1160	1111	13.74
17	A'	1125	1078	15.60
18	A'	1089	1043	3.41
19	A'	1019	976	11.91
20	A'	929	890	7.59
21	A'	593	568	354.14
22	A'	430	412	25.02
23	A'	396	379	1.05
24	A'	181	174	2.74
25	A"	3692	3535	0.82
26	A"	3128	2996	70.20
27	A"	3099	2968	72.53
28	A"	3074	2944	7.20
29	A"	3052	2923	0.47
30	A"	1542	1477	9.32
31	A"	1396	1337	0.19
32	A"	1351	1294	0.16
33	A"	1328	1272	0.14
34	A"	1256	1203	0.36
35	A"	1060	1015	0.00
36	A"	940	900	0.75
37	A"	806	772	0.39
38	A"	755	723	5.72
39	A"	274	262	54.53
40	A"	242	232	0.06
41	A"	122	117	0.62
42	A"	109	105	2.76

Atom	x (Å)	y (Å)	z (Å)
N1	2.541	0.366	0.000
C2	1.329	-0.442	0.000
C3	0.000	0.336	0.000
C4	-1.235	-0.575	0.000
C5	-2.557	0.199	0.000
H6	2.705	0.904	0.841
H7	2.705	0.904	-0.841
H8	1.360	-1.103	0.877
H9	1.360	-1.103	-0.877
H10	-0.029	0.996	-0.881
H11	-0.029	0.996	0.881
H12	-1.196	-1.235	0.879
H13	-1.196	-1.235	-0.879
H14	-3.418	-0.478	0.000
H15	-2.637	0.842	0.885
H16	-2.637	0.842	-0.885

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
N1		1.4572	2.5412	3.8913	5.1004	1.0113	1.0113	2.0793	2.0793	2.7886	2.7886	4.1601	4.1601	6.0189	5.2743	5.2743
C2	1.4572		1.5401	2.5670	3.9381	2.1006	2.1006	1.0986	1.0986	2.1652	2.1652	2.7890	2.7890	4.7473	4.2613	4.2613
C3	2.5412	1.5401		1.5344	2.5603	2.8888	2.8888	2.1658	2.1658	1.1013	1.1013	2.1619	2.1619	3.5140	2.8269	2.8269
C4	3.8913	2.5670	1.5344		1.5320	4.2911	4.2911	2.7894	2.7894	2.1677	2.1677	1.1003	1.1003	2.1858	2.1812	2.1812
C5	5.1004	3.9381	2.5603	1.5320		5.3746	5.3746	4.2197	4.2197	2.7932	2.7932	2.1637	2.1637	1.0961	1.0970	1.0970
H6	1.0113	2.1006	2.8888	4.2911	5.3746		1.6816	2.4162	2.9644	3.2320	2.7353	4.4494	4.7701	6.3332	5.3420	5.6137
H7	1.0113	2.1006	2.8888	4.2911	5.3746	1.6816		2.9644	2.4162	2.7353	3.2320	4.7701	4.4494	6.3332	5.6137	5.3420
H8	2.0793	1.0986	2.1658	2.7894	4.2197	2.4162	2.9644		1.7541	3.0703	2.5169	2.5598	3.1043	4.8982	4.4450	4.7816
H9	2.0793	1.0986	2.1658	2.7894	4.2197	2.9644	2.4162	1.7541		2.5169	3.0703	3.1043	2.5598	4.8982	4.7816	4.4450
H10	2.7886	2.1652	1.1013	2.1677	2.7932	3.2320	2.7353	3.0703	2.5169		1.7626	3.0727	2.5184	3.7999	3.1537	2.6125
H11	2.7886	2.1652	1.1013	2.1677	2.7932	2.7353	3.2320	2.5169	3.0703	1.7626		2.5184	3.0727	3.7999	2.6125	3.1537
H12	4.1601	2.7890	2.1619	1.1003	2.1637	4.4494	4.7701	2.5598	3.1043	3.0727	2.5184		1.7582	2.5067	2.5281	3.0829
H13	4.1601	2.7890	2.1619	1.1003	2.1637	4.7701	4.4494	3.1043	2.5598	2.5184	3.0727	1.7582		2.5067	3.0829	2.5281
H14	6.0189	4.7473	3.5140	2.1858	1.0961	6.3332	6.3332	4.8982	4.8982	3.7999	3.7999	2.5067	2.5067		1.7715	1.7715
H15	5.2743	4.2613	2.8269	2.1812	1.0970	5.3420	5.6137	4.4450	4.7816	3.1537	2.6125	2.5281	3.0829	1.7715		1.7705
H16	5.2743	4.2613	2.8269	2.1812	1.0970	5.6137	5.3420	4.7816	4.4450	2.6125	3.1537	3.0829	2.5281	1.7715	1.7705

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	115.927	N1	C2	H8	108.072
N1	C2	H9	108.072	C2	N1	H6	115.450
C2	N1	H7	115.450	C2	C3	C4	113.213
C2	C3	H10	108.983	C2	C3	H11	108.983
C3	C2	H8	109.182	C3	C2	H9	109.182
C3	C4	C5	113.221	C3	C4	H12	109.170
C3	C4	H13	109.170	C4	C3	H10	109.558
C4	C3	H11	109.558	C4	C5	H14	111.471
C4	C5	H15	111.044	C4	C5	H16	111.044
C5	C4	H12	109.481	C5	C4	H13	109.481
H6	N1	H7	112.489	H8	C2	H9	105.945
H10	C3	H11	106.310	H12	C4	H13	106.067
H14	C5	H15	107.755	H14	C5	H16	107.755
H15	C5	H16	107.598

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

using model chemistry: B3PW91/6-31G

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	-0.734
2	C	-0.169
3	C	-0.289
4	C	-0.302
5	C	-0.476
6	H	0.296
7	H	0.296
8	H	0.162
9	H	0.162
10	H	0.141
11	H	0.141
12	H	0.152
13	H	0.152
14	H	0.156
15	H	0.156
16	H	0.156

	x	y	z	Total
	-0.808	0.952	0.000	1.249
CHELPG
AIM
ESP

	x	y	z
x	8.374	0.445	0.000
y	0.445	6.866	0.000
z	0.000	0.000	6.940

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B3PW91/6-31G

States and conformations

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