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	hartrees
Energy at 0K	-213.771929
Energy at 298.15K	-213.784542
Nuclear repulsion energy	185.564358

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3551	3380	0.63
2	A'	3142	2991	38.57
3	A'	3060	2912	81.84
4	A'	3059	2912	33.37
5	A'	3050	2903	16.15
6	A'	3033	2887	16.56
7	A'	1679	1598	33.43
8	A'	1516	1443	8.14
9	A'	1506	1433	1.02
10	A'	1496	1424	0.42
11	A'	1490	1418	0.27
12	A'	1421	1353	3.24
13	A'	1414	1345	10.37
14	A'	1383	1316	4.02
15	A'	1290	1228	1.94
16	A'	1151	1096	7.06
17	A'	1114	1061	18.53
18	A'	1083	1030	3.10
19	A'	1028	978	13.91
20	A'	921	876	18.23
21	A'	833	793	195.19
22	A'	430	410	6.76
23	A'	393	374	0.59
24	A'	179	171	2.71
25	A"	3646	3470	1.50
26	A"	3137	2986	57.25
27	A"	3110	2960	63.50
28	A"	3091	2942	7.00
29	A"	3067	2919	2.40
30	A"	1507	1434	9.74
31	A"	1394	1327	0.61
32	A"	1337	1272	0.27
33	A"	1312	1249	0.08
34	A"	1230	1171	0.01
35	A"	1048	998	0.54
36	A"	922	878	0.01
37	A"	788	750	0.51
38	A"	737	701	3.36
39	A"	280	267	54.33
40	A"	247	235	0.37
41	A"	122	116	0.08
42	A"	109	104	3.63

Atom	x (Å)	y (Å)	z (Å)
N1	2.537	0.395	0.000
C2	1.332	-0.423	0.000
C3	0.000	0.330	0.000
C4	-1.216	-0.592	0.000
C5	-2.543	0.161	0.000
H6	2.566	0.996	0.816
H7	2.566	0.996	-0.816
H8	1.377	-1.082	0.875
H9	1.377	-1.082	-0.875
H10	-0.040	0.989	-0.878
H11	-0.040	0.989	0.878
H12	-1.170	-1.251	0.876
H13	-1.170	-1.251	-0.876
H14	-3.394	-0.526	0.000
H15	-2.633	0.802	0.883
H16	-2.633	0.802	-0.883

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
N1		1.4565	2.5375	3.8810	5.0847	1.0136	1.0136	2.0720	2.0720	2.7858	2.7858	4.1497	4.1497	6.0016	5.2603	5.2603
C2	1.4565		1.5299	2.5539	3.9182	2.0504	2.0504	1.0963	1.0963	2.1554	2.1554	2.7775	2.7775	4.7267	4.2425	4.2425
C3	2.5375	1.5299		1.5267	2.5483	2.7742	2.7742	2.1575	2.1575	1.0988	1.0988	2.1535	2.1535	3.5000	2.8169	2.8169
C4	3.8810	2.5539	1.5267		1.5251	4.1833	4.1833	2.7804	2.7804	2.1582	2.1582	1.0973	1.0973	2.1783	2.1747	2.1747
C5	5.0847	3.9182	2.5483	1.5251		5.2408	5.2408	4.2038	4.2038	2.7790	2.7790	2.1552	2.1552	1.0936	1.0946	1.0946
H6	1.0136	2.0504	2.7742	4.1833	5.2408		1.6315	2.3953	2.9313	3.1083	2.6068	4.3609	4.6773	6.2054	5.2036	5.4734
H7	1.0136	2.0504	2.7742	4.1833	5.2408	1.6315		2.9313	2.3953	2.6068	3.1083	4.6773	4.3609	6.2054	5.4734	5.2036
H8	2.0720	1.0963	2.1575	2.7804	4.2038	2.3953	2.9313		1.7501	3.0609	2.5089	2.5527	3.0958	4.8819	4.4301	4.7662
H9	2.0720	1.0963	2.1575	2.7804	4.2038	2.9313	2.3953	1.7501		2.5089	3.0609	3.0958	2.5527	4.8819	4.7662	4.4301
H10	2.7858	2.1554	1.0988	2.1582	2.7790	3.1083	2.6068	3.0609	2.5089		1.7567	3.0620	2.5093	3.7838	3.1406	2.6003
H11	2.7858	2.1554	1.0988	2.1582	2.7790	2.6068	3.1083	2.5089	3.0609	1.7567		2.5093	3.0620	3.7838	2.6003	3.1406
H12	4.1497	2.7775	2.1535	1.0973	2.1552	4.3609	4.6773	2.5527	3.0958	3.0620	2.5093		1.7528	2.4976	2.5205	3.0737
H13	4.1497	2.7775	2.1535	1.0973	2.1552	4.6773	4.3609	3.0958	2.5527	2.5093	3.0620	1.7528		2.4976	3.0737	2.5205
H14	6.0016	4.7267	3.5000	2.1783	1.0936	6.2054	6.2054	4.8819	4.8819	3.7838	3.7838	2.4976	2.4976		1.7664	1.7664
H15	5.2603	4.2425	2.8169	2.1747	1.0946	5.2036	5.4734	4.4301	4.7662	3.1406	2.6003	2.5205	3.0737	1.7664		1.7657
H16	5.2603	4.2425	2.8169	2.1747	1.0946	5.4734	5.2036	4.7662	4.4301	2.6003	3.1406	3.0737	2.5205	1.7664	1.7657

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	116.335	N1	C2	H8	107.683
N1	C2	H9	107.683	C2	N1	H6	110.941
C2	N1	H7	110.941	C2	C3	C4	113.346
C2	C3	H10	109.056	C2	C3	H11	109.056
C3	C2	H8	109.361	C3	C2	H9	109.361
C3	C4	C5	113.232	C3	C4	H12	109.216
C3	C4	H13	109.216	C4	C3	H10	109.494
C4	C3	H11	109.494	C4	C5	H14	111.509
C4	C5	H15	111.157	C4	C5	H16	111.157
C5	C4	H12	109.455	C5	C4	H13	109.455
H6	N1	H7	107.176	H8	C2	H9	105.910
H10	C3	H11	106.139	H12	C4	H13	106.012
H14	C5	H15	107.655	H14	C5	H16	107.655
H15	C5	H16	107.518

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

using model chemistry: mPW1PW91/6-31+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	-0.602
2	C	-0.343
3	C	-0.231
4	C	-0.227
5	C	-0.637
6	H	0.295
7	H	0.295
8	H	0.160
9	H	0.160
10	H	0.155
11	H	0.155
12	H	0.162
13	H	0.162
14	H	0.167
15	H	0.164
16	H	0.164

	x	y	z	Total
	-1.225	0.828	0.000	1.479
CHELPG
AIM
ESP

	x	y	z
x	9.884	0.119	0.000
y	0.119	8.144	0.000
z	0.000	0.000	7.509

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: mPW1PW91/6-31+G**

States and conformations

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