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	hartrees
Energy at 0K	-212.633021
Energy at 298.15K	-212.645647
Nuclear repulsion energy	183.939425

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3388	3269	3.23
2	A'	3110	3001	38.16
3	A'	3048	2941	78.60
4	A'	3045	2938	20.77
5	A'	3038	2931	4.95
6	A'	3023	2917	8.62
7	A'	1724	1664	17.09
8	A'	1573	1518	6.28
9	A'	1560	1506	1.73
10	A'	1549	1494	0.12
11	A'	1539	1485	0.83
12	A'	1461	1410	4.04
13	A'	1404	1354	3.92
14	A'	1400	1351	1.77
15	A'	1327	1281	0.44
16	A'	1148	1107	6.49
17	A'	1072	1035	1.62
18	A'	1036	999	2.97
19	A'	979	945	22.58
20	A'	909	877	4.50
21	A'	716	691	277.16
22	A'	423	408	6.82
23	A'	391	377	0.33
24	A'	178	171	2.55
25	A"	3483	3361	2.01
26	A"	3112	3002	76.93
27	A"	3093	2985	35.09
28	A"	3070	2962	1.59
29	A"	3049	2942	0.80
30	A"	1567	1512	8.19
31	A"	1410	1361	1.54
32	A"	1371	1323	0.25
33	A"	1345	1298	0.06
34	A"	1262	1217	0.08
35	A"	1081	1043	0.64
36	A"	948	914	0.09
37	A"	805	777	0.90
38	A"	752	726	5.43
39	A"	302	291	59.63
40	A"	247	238	0.05
41	A"	127	123	0.89
42	A"	113	109	2.67

Atom	x (Å)	y (Å)	z (Å)
N1	2.563	0.376	0.000
C2	1.334	-0.452	0.000
C3	0.000	0.336	0.000
C4	-1.235	-0.590	0.000
C5	-2.562	0.198	0.000
H6	2.617	0.967	0.835
H7	2.617	0.967	-0.835
H8	1.368	-1.103	0.882
H9	1.368	-1.103	-0.882
H10	-0.031	0.986	-0.886
H11	-0.031	0.986	0.886
H12	-1.196	-1.242	0.883
H13	-1.196	-1.242	-0.883
H14	-3.424	-0.478	0.000
H15	-2.629	0.839	0.887
H16	-2.629	0.839	-0.887

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
N1		1.4818	2.5638	3.9195	5.1290	1.0250	1.0250	2.0960	2.0960	2.8084	2.8084	4.1866	4.1866	6.0485	5.2877	5.2877
C2	1.4818		1.5493	2.5731	3.9506	2.0874	2.0874	1.0968	1.0968	2.1717	2.1717	2.7937	2.7937	4.7588	4.2611	4.2611
C3	2.5638	1.5493		1.5436	2.5661	2.8188	2.8188	2.1720	2.1720	1.0995	1.0995	2.1675	2.1675	3.5198	2.8196	2.8196
C4	3.9195	2.5731	1.5436		1.5440	4.2383	4.2383	2.7957	2.7957	2.1727	2.1727	1.0983	1.0983	2.1922	2.1843	2.1843
C5	5.1290	3.9506	2.5661	1.5440		5.3024	5.3024	4.2329	4.2329	2.7955	2.7955	2.1732	2.1732	1.0957	1.0963	1.0963
H6	1.0250	2.0874	2.8188	4.2383	5.3024		1.6706	2.4181	2.9657	3.1580	2.6483	4.4068	4.7298	6.2679	5.2475	5.5228
H7	1.0250	2.0874	2.8188	4.2383	5.3024	1.6706		2.9657	2.4181	2.6483	3.1580	4.7298	4.4068	6.2679	5.5228	5.2475
H8	2.0960	1.0968	2.1720	2.7957	4.2329	2.4181	2.9657		1.7646	3.0733	2.5139	2.5672	3.1157	4.9127	4.4429	4.7824
H9	2.0960	1.0968	2.1720	2.7957	4.2329	2.9657	2.4181	1.7646		2.5139	3.0733	3.1157	2.5672	4.9127	4.7824	4.4429
H10	2.8084	2.1717	1.0995	2.1727	2.7955	3.1580	2.6483	3.0733	2.5139		1.7714	3.0743	2.5144	3.8008	3.1488	2.6020
H11	2.8084	2.1717	1.0995	2.1727	2.7955	2.6483	3.1580	2.5139	3.0733	1.7714		2.5144	3.0743	3.8008	2.6020	3.1488
H12	4.1866	2.7937	2.1675	1.0983	2.1732	4.4068	4.7298	2.5672	3.1157	3.0743	2.5144		1.7665	2.5162	2.5263	3.0850
H13	4.1866	2.7937	2.1675	1.0983	2.1732	4.7298	4.4068	3.1157	2.5672	2.5144	3.0743	1.7665		2.5162	3.0850	2.5263
H14	6.0485	4.7588	3.5198	2.1922	1.0957	6.2679	6.2679	4.9127	4.9127	3.8008	3.8008	2.5162	2.5162		1.7761	1.7761
H15	5.2877	4.2611	2.8196	2.1843	1.0963	5.2475	5.5228	4.4429	4.7824	3.1488	2.6020	2.5263	3.0850	1.7761		1.7750
H16	5.2877	4.2611	2.8196	2.1843	1.0963	5.5228	5.2475	4.7824	4.4429	2.6020	3.1488	3.0850	2.5263	1.7761	1.7750

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	115.501	N1	C2	H8	107.815
N1	C2	H9	107.815	C2	N1	H6	111.451
C2	N1	H7	111.451	C2	C3	C4	112.596
C2	C3	H10	108.960	C2	C3	H11	108.960
C3	C2	H8	109.140	C3	C2	H9	109.140
C3	C4	C5	112.424	C3	C4	H12	109.093
C3	C4	H13	109.093	C4	C3	H10	109.429
C4	C3	H11	109.429	C4	C5	H14	111.161
C4	C5	H15	110.499	C4	C5	H16	110.499
C5	C4	H12	109.508	C5	C4	H13	109.508
H6	N1	H7	109.162	H8	C2	H9	107.110
H10	C3	H11	107.325	H12	C4	H13	107.066
H14	C5	H15	108.242	H14	C5	H16	108.242
H15	C5	H16	108.096

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

using model chemistry: B3LYP/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	-0.651
2	C	-0.222
3	C	-0.379
4	C	-0.382
5	C	-0.549
6	H	0.257
7	H	0.257
8	H	0.195
9	H	0.195
10	H	0.175
11	H	0.175
12	H	0.186
13	H	0.186
14	H	0.186
15	H	0.185
16	H	0.185

	x	y	z	Total
	-1.053	0.961	0.000	1.426
CHELPG
AIM
ESP

	x	y	z
x	8.030	0.472	0.000
y	0.472	6.561	0.000
z	0.000	0.000	6.621

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B3LYP/3-21G

States and conformations

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