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	hartrees
Energy at 0K	-39.004388
Energy at 298.15K	-39.016787
Nuclear repulsion energy	107.834769

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3571	3571	1.03
2	A'	3123	3123	52.23
3	A'	3032	3032	93.21
4	A'	3022	3022	10.14
5	A'	3018	3018	63.02
6	A'	3010	3010	12.48
7	A'	1706	1706	43.65
8	A'	1536	1536	12.78
9	A'	1524	1524	1.64
10	A'	1516	1516	0.58
11	A'	1508	1508	0.47
12	A'	1433	1433	6.69
13	A'	1404	1404	11.26
14	A'	1385	1385	2.95
15	A'	1298	1298	0.10
16	A'	1153	1153	21.11
17	A'	1131	1131	11.64
18	A'	1096	1096	1.55
19	A'	1025	1025	8.67
20	A'	919	919	8.19
21	A'	598	598	347.24
22	A'	415	415	24.30
23	A'	381	381	1.61
24	A'	170	170	2.66
25	A"	3705	3705	0.49
26	A"	3121	3121	90.16
27	A"	3097	3097	75.75
28	A"	3074	3074	4.19
29	A"	3053	3053	0.22
30	A"	1522	1522	10.07
31	A"	1375	1375	0.07
32	A"	1324	1324	0.16
33	A"	1304	1304	0.28
34	A"	1234	1234	0.24
35	A"	1038	1038	0.01
36	A"	920	920	0.63
37	A"	789	789	0.29
38	A"	741	741	4.95
39	A"	232	232	4.81
40	A"	229	229	44.90
41	A"	112	112	0.74
42	A"	100	100	3.77

Atom	x (Å)	y (Å)	z (Å)
N1	2.552	0.361	0.000
C2	1.330	-0.449	0.000
C3	0.000	0.339	0.000
C4	-1.240	-0.575	0.000
C5	-2.564	0.208	0.000
H6	2.718	0.895	0.841
H7	2.718	0.895	-0.841
H8	1.357	-1.110	0.876
H9	1.357	-1.110	-0.876
H10	-0.026	0.997	-0.881
H11	-0.026	0.997	0.881
H12	-1.203	-1.234	0.879
H13	-1.203	-1.234	-0.879
H14	-3.428	-0.465	0.000
H15	-2.640	0.851	0.885
H16	-2.640	0.851	-0.885

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
N1		1.4656	2.5517	3.9053	5.1184	1.0105	1.0105	2.0878	2.0878	2.7971	2.7971	4.1726	4.1726	6.0369	5.2894	5.2894
C2	1.4656		1.5462	2.5732	3.9498	2.1074	2.1074	1.0977	1.0977	2.1695	2.1695	2.7935	2.7935	4.7588	4.2705	4.2705
C3	2.5517	1.5462		1.5404	2.5678	2.8990	2.8990	2.1697	2.1697	1.0998	1.0998	2.1663	2.1663	3.5216	2.8311	2.8311
C4	3.9053	2.5732	1.5404		1.5387	4.3051	4.3051	2.7921	2.7921	2.1730	2.1730	1.0989	1.0989	2.1913	2.1856	2.1856
C5	5.1184	3.9498	2.5678	1.5387		5.3929	5.3929	4.2284	4.2284	2.8006	2.8006	2.1694	2.1694	1.0955	1.0963	1.0963
H6	1.0105	2.1074	2.8990	4.3051	5.3929		1.6828	2.4238	2.9705	3.2410	2.7459	4.4616	4.7815	6.3512	5.3584	5.6294
H7	1.0105	2.1074	2.8990	4.3051	5.3929	1.6828		2.9705	2.4238	2.7459	3.2410	4.7815	4.4616	6.3512	5.6294	5.3584
H8	2.0878	1.0977	2.1697	2.7921	4.2284	2.4238	2.9705		1.7525	3.0721	2.5202	2.5622	3.1055	4.9072	4.4518	4.7875
H9	2.0878	1.0977	2.1697	2.7921	4.2284	2.9705	2.4238	1.7525		2.5202	3.0721	3.1055	2.5622	4.9072	4.7875	4.4518
H10	2.7971	2.1695	1.0998	2.1730	2.8006	3.2410	2.7459	3.0721	2.5202		1.7613	3.0755	2.5227	3.8070	3.1579	2.6184
H11	2.7971	2.1695	1.0998	2.1730	2.8006	2.7459	3.2410	2.5202	3.0721	1.7613		2.5227	3.0755	3.8070	2.6184	3.1579
H12	4.1726	2.7935	2.1663	1.0989	2.1694	4.4616	4.7815	2.5622	3.1055	3.0755	2.5227		1.7572	2.5134	2.5325	3.0859
H13	4.1726	2.7935	2.1663	1.0989	2.1694	4.7815	4.4616	3.1055	2.5622	2.5227	3.0755	1.7572		2.5134	3.0859	2.5325
H14	6.0369	4.7588	3.5216	2.1913	1.0955	6.3512	6.3512	4.9072	4.9072	3.8070	3.8070	2.5134	2.5134		1.7711	1.7711
H15	5.2894	4.2705	2.8311	2.1856	1.0963	5.3584	5.6294	4.4518	4.7875	3.1579	2.6184	2.5325	3.0859	1.7711		1.7695
H16	5.2894	4.2705	2.8311	2.1856	1.0963	5.6294	5.3584	4.7875	4.4518	2.6184	3.1579	3.0859	2.5325	1.7711	1.7695

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	115.799	N1	C2	H8	108.222
N1	C2	H9	108.222	C2	N1	H6	115.429
C2	N1	H7	115.429	C2	C3	C4	112.955
C2	C3	H10	108.986	C2	C3	H11	108.986
C3	C2	H8	109.114	C3	C2	H9	109.114
C3	C4	C5	113.011	C3	C4	H12	109.182
C3	C4	H13	109.182	C4	C3	H10	109.649
C4	C3	H11	109.649	C4	C5	H14	111.477
C4	C5	H15	110.970	C4	C5	H16	110.970
C5	C4	H12	109.535	C5	C4	H13	109.535
H6	N1	H7	112.743	H8	C2	H9	105.920
H10	C3	H11	106.401	H12	C4	H13	106.165
H14	C5	H15	107.821	H14	C5	H16	107.821
H15	C5	H16	107.616

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

using model chemistry: B1B95/CEP-121G

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	-0.586
2	C	-0.289
3	C	-0.265
4	C	-0.270
5	C	-0.524
6	H	0.275
7	H	0.275
8	H	0.161
9	H	0.161
10	H	0.135
11	H	0.135
12	H	0.152
13	H	0.152
14	H	0.166
15	H	0.162
16	H	0.162

	x	y	z	Total
	-0.829	0.909	0.000	1.230
CHELPG
AIM
ESP

	x	y	z
x	8.944	0.238	0.000
y	0.238	7.611	0.000
z	0.000	0.000	7.472

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B1B95/CEP-121G

States and conformations

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