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	hartrees
Energy at 0K	-213.740413
Energy at 298.15K	-213.753062
Nuclear repulsion energy	185.324670

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3506	3361	1.19
2	A'	3129	2999	37.51
3	A'	3047	2920	39.02
4	A'	3042	2915	83.93
5	A'	3034	2908	1.84
6	A'	3017	2891	15.05
7	A'	1673	1603	21.91
8	A'	1518	1455	4.09
9	A'	1507	1445	0.45
10	A'	1496	1434	0.34
11	A'	1491	1429	0.46
12	A'	1421	1361	1.90
13	A'	1410	1352	8.11
14	A'	1381	1324	3.43
15	A'	1287	1233	6.02
16	A'	1152	1104	5.91
17	A'	1106	1060	8.92
18	A'	1075	1031	5.03
19	A'	1025	982	27.45
20	A'	919	881	37.09
21	A'	867	831	168.25
22	A'	428	410	5.61
23	A'	390	374	0.51
24	A'	179	171	2.26
25	A"	3595	3446	0.12
26	A"	3124	2994	55.16
27	A"	3091	2962	72.62
28	A"	3074	2946	2.01
29	A"	3050	2923	2.40
30	A"	1508	1445	6.86
31	A"	1396	1337	0.95
32	A"	1334	1278	0.31
33	A"	1312	1257	0.01
34	A"	1230	1179	0.03
35	A"	1050	1006	0.58
36	A"	922	883	0.02
37	A"	786	754	0.44
38	A"	737	706	4.49
39	A"	308	295	52.81
40	A"	249	239	0.11
41	A"	125	120	0.30
42	A"	112	108	2.92

Atom	x (Å)	y (Å)	z (Å)
N1	2.541	0.413	0.000
C2	1.340	-0.416	0.000
C3	0.000	0.328	0.000
C4	-1.214	-0.601	0.000
C5	-2.547	0.145	0.000
H6	2.532	1.025	0.811
H7	2.532	1.025	-0.811
H8	1.387	-1.077	0.876
H9	1.387	-1.077	-0.876
H10	-0.044	0.989	-0.879
H11	-0.044	0.989	0.879
H12	-1.164	-1.261	0.877
H13	-1.164	-1.261	-0.877
H14	-3.395	-0.548	0.000
H15	-2.642	0.786	0.883
H16	-2.642	0.786	-0.883

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
N1		1.4593	2.5421	3.8894	5.0945	1.0168	1.0168	2.0776	2.0776	2.7899	2.7899	4.1588	4.1588	6.0124	5.2710	5.2710
C2	1.4593		1.5326	2.5607	3.9267	2.0393	2.0393	1.0981	1.0981	2.1587	2.1587	2.7841	2.7841	4.7361	4.2524	4.2524
C3	2.5421	1.5326		1.5288	2.5533	2.7489	2.7489	2.1603	2.1603	1.1003	1.1003	2.1560	2.1560	3.5057	2.8235	2.8235
C4	3.8894	2.5607	1.5288		1.5267	4.1640	4.1640	2.7863	2.7863	2.1606	2.1606	1.0986	1.0986	2.1808	2.1777	2.1777
C5	5.0945	3.9267	2.5533	1.5267		5.2181	5.2181	4.2116	4.2116	2.7837	2.7837	2.1577	2.1577	1.0948	1.0958	1.0958
H6	1.0168	2.0393	2.7489	4.1640	5.2181		1.6225	2.3951	2.9288	3.0811	2.5771	4.3468	4.6626	6.1854	5.1805	5.4502
H7	1.0168	2.0393	2.7489	4.1640	5.2181	1.6225		2.9288	2.3951	2.5771	3.0811	4.6626	4.3468	6.1854	5.4502	5.1805
H8	2.0776	1.0981	2.1603	2.7863	4.2116	2.3951	2.9288		1.7512	3.0650	2.5133	2.5583	3.1008	4.8902	4.4397	4.7755
H9	2.0776	1.0981	2.1603	2.7863	4.2116	2.9288	2.3951	1.7512		2.5133	3.0650	3.1008	2.5583	4.8902	4.7755	4.4397
H10	2.7899	2.1587	1.1003	2.1606	2.7837	3.0811	2.5771	3.0650	2.5133		1.7577	3.0655	2.5131	3.7895	3.1462	2.6064
H11	2.7899	2.1587	1.1003	2.1606	2.7837	2.5771	3.0811	2.5133	3.0650	1.7577		2.5131	3.0655	3.7895	2.6064	3.1462
H12	4.1588	2.7841	2.1560	1.0986	2.1577	4.3468	4.6626	2.5583	3.1008	3.0655	2.5131		1.7532	2.5002	2.5249	3.0778
H13	4.1588	2.7841	2.1560	1.0986	2.1577	4.6626	4.3468	3.1008	2.5583	2.5131	3.0655	1.7532		2.5002	3.0778	2.5249
H14	6.0124	4.7361	3.5057	2.1808	1.0948	6.1854	6.1854	4.8902	4.8902	3.7895	3.7895	2.5002	2.5002		1.7680	1.7680
H15	5.2710	4.2524	2.8235	2.1777	1.0958	5.1805	5.4502	4.4397	4.7755	3.1462	2.6064	2.5249	3.0778	1.7680		1.7669
H16	5.2710	4.2524	2.8235	2.1777	1.0958	5.4502	5.1805	4.7755	4.4397	2.6064	3.1462	3.0778	2.5249	1.7680	1.7669

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	116.332	N1	C2	H8	107.828
N1	C2	H9	107.828	C2	N1	H6	109.601
C2	N1	H7	109.601	C2	C3	C4	113.538
C2	C3	H10	109.049	C2	C3	H11	109.049
C3	C2	H8	109.291	C3	C2	H9	109.291
C3	C4	C5	113.366	C3	C4	H12	109.198
C3	C4	H13	109.198	C4	C3	H10	109.455
C4	C3	H11	109.455	C4	C5	H14	111.522
C4	C5	H15	111.214	C4	C5	H16	111.214
C5	C4	H12	109.470	C5	C4	H13	109.470
H6	N1	H7	105.855	H8	C2	H9	105.751
H10	C3	H11	106.020	H12	C4	H13	105.865
H14	C5	H15	107.620	H14	C5	H16	107.620
H15	C5	H16	107.453

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

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

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	-0.628
2	C	-0.113
3	C	-0.234
4	C	-0.236
5	C	-0.388
6	H	0.250
7	H	0.250
8	H	0.127
9	H	0.127
10	H	0.110
11	H	0.110
12	H	0.122
13	H	0.122
14	H	0.127
15	H	0.127
16	H	0.127

	x	y	z
x	8.717	0.394	0.000
y	0.394	7.221	0.000
z	0.000	0.000	7.084

<r²>	0.000
(<r²>)^1/2	0.000

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

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

States and conformations

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