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	hartrees
Energy at 0K	-213.748135
Energy at 298.15K	-213.760722
Nuclear repulsion energy	185.207388

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3525	3384	0.85
2	A'	3123	2998	39.94
3	A'	3042	2920	93.58
4	A'	3042	2920	25.26
5	A'	3031	2910	15.83
6	A'	3015	2895	16.57
7	A'	1669	1603	32.16
8	A'	1509	1448	7.46
9	A'	1499	1439	0.96
10	A'	1489	1430	0.40
11	A'	1483	1424	0.25
12	A'	1413	1357	2.71
13	A'	1403	1347	10.50
14	A'	1375	1320	3.72
15	A'	1283	1232	2.38
16	A'	1142	1097	6.67
17	A'	1103	1059	17.72
18	A'	1073	1030	3.36
19	A'	1018	977	14.91
20	A'	914	878	17.51
21	A'	828	795	192.70
22	A'	427	410	6.64
23	A'	390	374	0.54
24	A'	179	171	2.69
25	A"	3619	3474	1.03
26	A"	3118	2994	59.10
27	A"	3091	2968	65.05
28	A"	3071	2949	7.10
29	A"	3048	2927	2.30
30	A"	1500	1440	9.35
31	A"	1386	1331	0.61
32	A"	1330	1277	0.27
33	A"	1305	1253	0.08
34	A"	1224	1175	0.01
35	A"	1044	1002	0.54
36	A"	918	881	0.01
37	A"	785	754	0.52
38	A"	734	705	3.35
39	A"	280	269	53.79
40	A"	246	236	0.32
41	A"	122	117	0.12
42	A"	110	105	3.56

Atom	x (Å)	y (Å)	z (Å)
N1	2.543	0.395	0.000
C2	1.335	-0.423	0.000
C3	0.000	0.331	0.000
C4	-1.219	-0.593	0.000
C5	-2.549	0.160	0.000
H6	2.572	0.998	0.817
H7	2.572	0.998	-0.817
H8	1.380	-1.083	0.876
H9	1.380	-1.083	-0.876
H10	-0.039	0.991	-0.879
H11	-0.039	0.991	0.879
H12	-1.173	-1.253	0.877
H13	-1.173	-1.253	-0.877
H14	-3.400	-0.528	0.000
H15	-2.640	0.802	0.884
H16	-2.640	0.802	-0.884

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
N1		1.4595	2.5438	3.8899	5.0969	1.0156	1.0156	2.0752	2.0752	2.7922	2.7922	4.1588	4.1588	6.0143	5.2739	5.2739
C2	1.4595		1.5329	2.5596	3.9268	2.0539	2.0539	1.0979	1.0979	2.1589	2.1589	2.7833	2.7833	4.7358	4.2526	4.2526
C3	2.5438	1.5329		1.5295	2.5542	2.7800	2.7800	2.1612	2.1612	1.1003	1.1003	2.1570	2.1570	3.5068	2.8241	2.8241
C4	3.8899	2.5596	1.5295		1.5278	4.1920	4.1920	2.7865	2.7865	2.1617	2.1617	1.0988	1.0988	2.1816	2.1786	2.1786
C5	5.0969	3.9268	2.5542	1.5278		5.2525	5.2525	4.2128	4.2128	2.7854	2.7854	2.1582	2.1582	1.0952	1.0962	1.0962
H6	1.0156	2.0539	2.7800	4.1920	5.2525		1.6338	2.3992	2.9359	3.1140	2.6122	4.3699	4.6864	6.2179	5.2166	5.4865
H7	1.0156	2.0539	2.7800	4.1920	5.2525	1.6338		2.9359	2.3992	2.6122	3.1140	4.6864	4.3699	6.2179	5.4865	5.2166
H8	2.0752	1.0979	2.1612	2.7865	4.2128	2.3992	2.9359		1.7524	3.0656	2.5131	2.5588	3.1020	4.8912	4.4405	4.7766
H9	2.0752	1.0979	2.1612	2.7865	4.2128	2.9359	2.3992	1.7524		2.5131	3.0656	3.1020	2.5588	4.8912	4.7766	4.4405
H10	2.7922	2.1589	1.1003	2.1617	2.7854	3.1140	2.6122	3.0656	2.5131		1.7589	3.0666	2.5135	3.7914	3.1481	2.6079
H11	2.7922	2.1589	1.1003	2.1617	2.7854	2.6122	3.1140	2.5131	3.0656	1.7589		2.5135	3.0666	3.7914	2.6079	3.1481
H12	4.1588	2.7833	2.1570	1.0988	2.1582	4.3699	4.6864	2.5588	3.1020	3.0666	2.5135		1.7549	2.5006	2.5247	3.0785
H13	4.1588	2.7833	2.1570	1.0988	2.1582	4.6864	4.3699	3.1020	2.5588	2.5135	3.0666	1.7549		2.5006	3.0785	2.5247
H14	6.0143	4.7358	3.5068	2.1816	1.0952	6.2179	6.2179	4.8912	4.8912	3.7914	3.7914	2.5006	2.5006		1.7687	1.7687
H15	5.2739	4.2526	2.8241	2.1786	1.0962	5.2166	5.4865	4.4405	4.7766	3.1481	2.6079	2.5247	3.0785	1.7687		1.7681
H16	5.2739	4.2526	2.8241	2.1786	1.0962	5.4865	5.2166	4.7766	4.4405	2.6079	3.1481	3.0785	2.5247	1.7687	1.7681

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	116.421	N1	C2	H8	107.639
N1	C2	H9	107.639	C2	N1	H6	110.891
C2	N1	H7	110.891	C2	C3	C4	113.406
C2	C3	H10	109.039	C2	C3	H11	109.039
C3	C2	H8	109.362	C3	C2	H9	109.362
C3	C4	C5	113.327	C3	C4	H12	109.209
C3	C4	H13	109.209	C4	C3	H10	109.489
C4	C3	H11	109.489	C4	C5	H14	111.489
C4	C5	H15	111.192	C4	C5	H16	111.192
C5	C4	H12	109.425	C5	C4	H13	109.425
H6	N1	H7	107.098	H8	C2	H9	105.901
H10	C3	H11	106.119	H12	C4	H13	105.982
H14	C5	H15	107.634	H14	C5	H16	107.634
H15	C5	H16	107.508

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

using model chemistry: B3PW91/6-31+G**

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	-0.599
2	C	-0.310
3	C	-0.238
4	C	-0.208
5	C	-0.625
6	H	0.291
7	H	0.291
8	H	0.154
9	H	0.154
10	H	0.149
11	H	0.149
12	H	0.156
13	H	0.156
14	H	0.162
15	H	0.160
16	H	0.160

	x	y	z	Total
	-1.222	0.826	0.000	1.475
CHELPG
AIM
ESP

	x	y	z
x	9.989	0.124	0.000
y	0.124	8.202	0.000
z	0.000	0.000	7.558

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B3PW91/6-31+G**

States and conformations

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