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	hartrees
Energy at 0K	-213.790000
Energy at 298.15K	-213.802670
Nuclear repulsion energy	185.803688

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3524	3363	2.91
2	A'	3124	2982	47.80
3	A'	3051	2912	96.18
4	A'	3050	2911	29.94
5	A'	3040	2901	13.61
6	A'	3021	2884	19.01
7	A'	1728	1650	31.76
8	A'	1528	1458	9.11
9	A'	1517	1448	1.07
10	A'	1505	1436	0.49
11	A'	1497	1428	0.48
12	A'	1429	1364	3.33
13	A'	1419	1355	8.87
14	A'	1391	1327	4.74
15	A'	1298	1239	2.83
16	A'	1160	1107	6.16
17	A'	1114	1063	10.52
18	A'	1084	1035	5.38
19	A'	1035	987	29.85
20	A'	927	885	52.73
21	A'	881	840	165.27
22	A'	429	409	6.12
23	A'	393	375	0.51
24	A'	178	170	2.56
25	A"	3602	3438	0.72
26	A"	3120	2978	77.47
27	A"	3094	2953	70.88
28	A"	3073	2933	5.35
29	A"	3048	2909	3.13
30	A"	1521	1451	9.71
31	A"	1417	1352	1.23
32	A"	1350	1289	0.41
33	A"	1326	1266	0.00
34	A"	1239	1183	0.02
35	A"	1063	1014	0.47
36	A"	929	887	0.00
37	A"	789	753	0.55
38	A"	736	702	3.99
39	A"	300	286	52.71
40	A"	249	237	0.19
41	A"	123	118	0.19
42	A"	111	106	3.15

Atom	x (Å)	y (Å)	z (Å)
N1	2.534	0.406	0.000
C2	1.334	-0.419	0.000
C3	0.000	0.326	0.000
C4	-1.213	-0.597	0.000
C5	-2.538	0.152	0.000
H6	2.535	1.014	0.811
H7	2.535	1.014	-0.811
H8	1.383	-1.079	0.873
H9	1.383	-1.079	-0.873
H10	-0.041	0.986	-0.876
H11	-0.041	0.986	0.876
H12	-1.165	-1.256	0.874
H13	-1.165	-1.256	-0.874
H14	-3.389	-0.534	0.000
H15	-2.633	0.793	0.881
H16	-2.633	0.793	-0.881

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
N1		1.4564	2.5350	3.8786	5.0785	1.0132	1.0132	2.0715	2.0715	2.7806	2.7806	4.1487	4.1487	5.9964	5.2552	5.2552
C2	1.4564		1.5278	2.5529	3.9140	2.0381	2.0381	1.0953	1.0953	2.1523	2.1523	2.7768	2.7768	4.7237	4.2400	4.2400
C3	2.5350	1.5278		1.5241	2.5444	2.7489	2.7489	2.1565	2.1565	1.0980	1.0980	2.1510	2.1510	3.4960	2.8152	2.8152
C4	3.8786	2.5529	1.5241		1.5222	4.1591	4.1591	2.7814	2.7814	2.1561	2.1561	1.0962	1.0962	2.1765	2.1730	2.1730
C5	5.0785	3.9140	2.5444	1.5222		5.2096	5.2096	4.2022	4.2022	2.7755	2.7755	2.1524	2.1524	1.0925	1.0935	1.0935
H6	1.0132	2.0381	2.7489	4.1591	5.2096		1.6218	2.3895	2.9224	3.0792	2.5766	4.3417	4.6568	6.1759	5.1730	5.4422
H7	1.0132	2.0381	2.7489	4.1591	5.2096	1.6218		2.9224	2.3895	2.5766	3.0792	4.6568	4.3417	6.1759	5.4422	5.1730
H8	2.0715	1.0953	2.1565	2.7814	4.2022	2.3895	2.9224		1.7455	3.0584	2.5089	2.5550	3.0951	4.8817	4.4309	4.7654
H9	2.0715	1.0953	2.1565	2.7814	4.2022	2.9224	2.3895	1.7455		2.5089	3.0584	3.0951	2.5550	4.8817	4.7654	4.4309
H10	2.7806	2.1523	1.0980	2.1561	2.7755	3.0792	2.5766	3.0584	2.5089		1.7527	3.0594	2.5091	3.7801	3.1377	2.5994
H11	2.7806	2.1523	1.0980	2.1561	2.7755	2.5766	3.0792	2.5089	3.0584	1.7527		2.5091	3.0594	3.7801	2.5994	3.1377
H12	4.1487	2.7768	2.1510	1.0962	2.1524	4.3417	4.6568	2.5550	3.0951	3.0594	2.5091		1.7484	2.4957	2.5202	3.0713
H13	4.1487	2.7768	2.1510	1.0962	2.1524	4.6568	4.3417	3.0951	2.5550	2.5091	3.0594	1.7484		2.4957	3.0713	2.5202
H14	5.9964	4.7237	3.4960	2.1765	1.0925	6.1759	6.1759	4.8817	4.8817	3.7801	3.7801	2.4957	2.4957		1.7629	1.7629
H15	5.2552	4.2400	2.8152	2.1730	1.0935	5.1730	5.4422	4.4309	4.7654	3.1377	2.5994	2.5202	3.0713	1.7629		1.7622
H16	5.2552	4.2400	2.8152	2.1730	1.0935	5.4422	5.1730	4.7654	4.4309	2.5994	3.1377	3.0713	2.5202	1.7629	1.7622

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	116.281	N1	C2	H8	107.701
N1	C2	H9	107.701	C2	N1	H6	109.930
C2	N1	H7	109.930	C2	C3	C4	113.539
C2	C3	H10	109.003	C2	C3	H11	109.003
C3	C2	H8	109.487	C3	C2	H9	109.487
C3	C4	C5	113.277	C3	C4	H12	109.257
C3	C4	H13	109.257	C4	C3	H10	109.553
C4	C3	H11	109.553	C4	C5	H14	111.636
C4	C5	H15	111.299	C4	C5	H16	111.299
C5	C4	H12	109.499	C5	C4	H13	109.499
H6	N1	H7	106.325	H8	C2	H9	105.648
H10	C3	H11	105.905	H12	C4	H13	105.777
H14	C5	H15	107.508	H14	C5	H16	107.508
H15	C5	H16	107.375

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

using model chemistry: mPW1PW91/6-311G*

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	-0.749
2	C	-0.285
3	C	-0.441
4	C	-0.439
5	C	-0.651
6	H	0.316
7	H	0.316
8	H	0.220
9	H	0.220
10	H	0.201
11	H	0.201
12	H	0.216
13	H	0.216
14	H	0.223
15	H	0.219
16	H	0.219

	x	y	z	Total
	-1.112	0.872	0.000	1.414
CHELPG
AIM
ESP

	x	y	z
x	9.164	0.289	0.000
y	0.289	7.639	0.000
z	0.000	0.000	7.303

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: mPW1PW91/6-311G*

States and conformations

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