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	hartrees
Energy at 0K	-209.776337
Energy at 298.15K	-209.789097
Nuclear repulsion energy	184.492067

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3896	3181	5.51
2	A'	3752	3063	1.86
3	A'	3607	2945	6.44
4	A'	3601	2940	6.38
5	A'	3597	2937	0.60
6	A'	3568	2913	2.48
7	A'	2029	1656	5.35
8	A'	1851	1511	0.24
9	A'	1841	1503	0.22
10	A'	1824	1490	0.34
11	A'	1810	1478	0.36
12	A'	1750	1429	0.50
13	A'	1726	1409	6.14
14	A'	1655	1352	1.65
15	A'	1534	1252	31.34
16	A'	1353	1105	10.45
17	A'	1293	1056	0.18
18	A'	1259	1028	5.60
19	A'	1226	1001	28.13
20	A'	1107	904	58.73
21	A'	1067	871	17.26
22	A'	475	388	4.82
23	A'	442	361	0.10
24	A'	207	169	2.06
25	A"	4081	3332	5.57
26	A"	3752	3064	3.64
27	A"	3726	3042	7.69
28	A"	3718	3036	0.20
29	A"	3708	3028	0.12
30	A"	1838	1500	2.00
31	A"	1637	1336	0.86
32	A"	1569	1281	0.14
33	A"	1546	1263	0.03
34	A"	1467	1198	0.01
35	A"	1237	1010	1.59
36	A"	1082	883	0.13
37	A"	922	753	0.77
38	A"	848	692	3.61
39	A"	316	258	53.13
40	A"	254	208	0.08
41	A"	116	95	3.14
42	A"	114	93	0.02

Atom	x (Å)	y (Å)	z (Å)
N1	2.557	0.431	0.000
C2	1.347	-0.433	0.000
C3	0.000	0.336	0.000
C4	-1.216	-0.616	0.000
C5	-2.558	0.142	0.000
H6	2.485	1.062	0.816
H7	2.485	1.062	-0.816
H8	1.396	-1.076	0.879
H9	1.396	-1.076	-0.879
H10	-0.045	0.981	-0.877
H11	-0.045	0.981	0.877
H12	-1.166	-1.261	0.876
H13	-1.166	-1.261	-0.876
H14	-3.390	-0.556	0.000
H15	-2.643	0.773	0.880
H16	-2.643	0.773	-0.880

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
N1		1.4871	2.5585	3.9152	5.1225	1.0336	1.0336	2.0964	2.0964	2.8001	2.8001	4.1823	4.1823	6.0278	5.2847	5.2847
C2	1.4871		1.5507	2.5688	3.9462	2.0486	2.0486	1.0909	1.0909	2.1687	2.1687	2.7869	2.7869	4.7378	4.2596	4.2596
C3	2.5585	1.5507		1.5444	2.5649	2.7147	2.7147	2.1719	2.1719	1.0888	1.0888	2.1627	2.1627	3.5051	2.8196	2.8196
C4	3.9152	2.5688	1.5444		1.5412	4.1449	4.1449	2.7937	2.7937	2.1651	2.1651	1.0885	1.0885	2.1747	2.1774	2.1774
C5	5.1225	3.9462	2.5649	1.5412		5.1907	5.1907	4.2292	4.2292	2.7898	2.7898	2.1610	2.1610	1.0860	1.0860	1.0860
H6	1.0336	2.0486	2.7147	4.1449	5.1907		1.6321	2.4007	2.9383	3.0457	2.5328	4.3281	4.6466	6.1481	5.1369	5.4092
H7	1.0336	2.0486	2.7147	4.1449	5.1907	1.6321		2.9383	2.4007	2.5328	3.0457	4.6466	4.3281	6.1481	5.4092	5.1369
H8	2.0964	1.0909	2.1719	2.7937	4.2292	2.4007	2.9383		1.7587	3.0645	2.5116	2.5687	3.1110	4.8933	4.4421	4.7777
H9	2.0964	1.0909	2.1719	2.7937	4.2292	2.9383	2.4007	1.7587		2.5116	3.0645	3.1110	2.5687	4.8933	4.7777	4.4421
H10	2.8001	2.1687	1.0888	2.1651	2.7898	3.0457	2.5328	3.0645	2.5116		1.7530	3.0579	2.5060	3.7833	3.1425	2.6060
H11	2.8001	2.1687	1.0888	2.1651	2.7898	2.5328	3.0457	2.5116	3.0645	1.7530		2.5060	3.0579	3.7833	2.6060	3.1425
H12	4.1823	2.7869	2.1627	1.0885	2.1610	4.3281	4.6466	2.5687	3.1110	3.0579	2.5060		1.7516	2.4914	2.5132	3.0657
H13	4.1823	2.7869	2.1627	1.0885	2.1610	4.6466	4.3281	3.1110	2.5687	2.5060	3.0579	1.7516		2.4914	3.0657	2.5132
H14	6.0278	4.7378	3.5051	2.1747	1.0860	6.1481	6.1481	4.8933	4.8933	3.7833	3.7833	2.4914	2.4914		1.7599	1.7599
H15	5.2847	4.2596	2.8196	2.1774	1.0860	5.1369	5.4092	4.4421	4.7777	3.1425	2.6060	2.5132	3.0657	1.7599		1.7595
H16	5.2847	4.2596	2.8196	2.1774	1.0860	5.4092	5.1369	4.7777	4.4421	2.6060	3.1425	3.0657	2.5132	1.7599	1.7595

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	114.738	N1	C2	H8	107.831
N1	C2	H9	107.831	C2	N1	H6	107.351
C2	N1	H7	107.351	C2	C3	C4	112.192
C2	C3	H10	109.248	C2	C3	H11	109.248
C3	C2	H8	109.379	C3	C2	H9	109.379
C3	C4	C5	112.457	C3	C4	H12	109.232
C3	C4	H13	109.232	C4	C3	H10	109.402
C4	C3	H11	109.402	C4	C5	H14	110.548
C4	C5	H15	110.753	C4	C5	H16	110.753
C5	C4	H12	109.316	C5	C4	H13	109.316
H6	N1	H7	104.282	H8	C2	H9	107.430
H10	C3	H11	107.222	H12	C4	H13	107.144
H14	C5	H15	108.244	H14	C5	H16	108.244
H15	C5	H16	108.204

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

using model chemistry: HF/STO-3G

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	-0.379
2	C	-0.022
3	C	-0.109
4	C	-0.094
5	C	-0.178
6	H	0.143
7	H	0.143
8	H	0.060
9	H	0.060
10	H	0.048
11	H	0.048
12	H	0.053
13	H	0.053
14	H	0.059
15	H	0.057
16	H	0.057

	x	y	z	Total
	-1.418	0.848	0.000	1.653
CHELPG
AIM
ESP

	x	y	z
x	4.030	0.356	0.000
y	0.356	3.665	0.000
z	0.000	0.000	3.756

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: HF/STO-3G

States and conformations

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