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	hartrees
Energy at 0K	-212.328541
Energy at 298.15K	-212.341053
Nuclear repulsion energy	183.254635

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3275	3123	6.25
2	A'	3051	2909	34.61
3	A'	2976	2838	61.91
4	A'	2975	2836	42.07
5	A'	2967	2829	0.21
6	A'	2951	2814	7.37
7	A'	1677	1599	15.32
8	A'	1524	1453	6.77
9	A'	1509	1439	2.97
10	A'	1497	1427	0.11
11	A'	1487	1418	1.16
12	A'	1410	1344	5.20
13	A'	1353	1290	3.08
14	A'	1350	1287	2.14
15	A'	1277	1218	0.16
16	A'	1119	1067	5.87
17	A'	1061	1011	1.62
18	A'	1026	978	1.41
19	A'	967	922	21.67
20	A'	893	852	6.36
21	A'	712	679	257.45
22	A'	409	390	6.87
23	A'	382	364	0.54
24	A'	169	162	2.79
25	A"	3375	3218	3.93
26	A"	3051	2909	60.62
27	A"	3027	2886	41.90
28	A"	3006	2866	0.54
29	A"	2983	2844	0.59
30	A"	1519	1448	9.46
31	A"	1374	1310	2.29
32	A"	1329	1268	0.28
33	A"	1306	1246	0.14
34	A"	1223	1166	0.09
35	A"	1052	1004	0.87
36	A"	920	877	0.14
37	A"	781	744	1.02
38	A"	732	698	6.99
39	A"	312	298	61.28
40	A"	244	233	0.02
41	A"	128	122	1.00
42	A"	111	106	2.57

Atom	x (Å)	y (Å)	z (Å)
N1	2.577	0.362	0.000
C2	1.334	-0.457	0.000
C3	0.000	0.337	0.000
C4	-1.239	-0.587	0.000
C5	-2.564	0.208	0.000
H6	2.601	0.972	0.838
H7	2.601	0.972	-0.838
H8	1.363	-1.114	0.890
H9	1.363	-1.114	-0.890
H10	-0.030	0.993	-0.894
H11	-0.030	0.993	0.894
H12	-1.200	-1.245	0.891
H13	-1.200	-1.245	-0.891
H14	-3.438	-0.467	0.000
H15	-2.626	0.855	0.895
H16	-2.626	0.855	-0.895

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
N1		1.4882	2.5769	3.9324	5.1435	1.0367	1.0367	2.1084	2.1084	2.8267	2.8267	4.1997	4.1997	6.0717	5.3021	5.3021
C2	1.4882		1.5528	2.5768	3.9551	2.0852	2.0852	1.1065	1.1065	2.1823	2.1823	2.7991	2.7991	4.7723	4.2668	4.2668
C3	2.5769	1.5528		1.5462	2.5676	2.8051	2.8051	2.1804	2.1804	1.1091	1.1091	2.1760	2.1760	3.5308	2.8221	2.8221
C4	3.9324	2.5768	1.5462		1.5459	4.2284	4.2284	2.7997	2.7997	2.1819	2.1819	1.1077	1.1077	2.2020	2.1916	2.1916
C5	5.1435	3.9551	2.5676	1.5459		5.2880	5.2880	4.2382	4.2382	2.7999	2.7999	2.1835	2.1835	1.1045	1.1052	1.1052
H6	1.0367	2.0852	2.8051	4.2284	5.2880		1.6759	2.4263	2.9782	3.1492	2.6310	4.3999	4.7271	6.2641	5.2284	5.5077
H7	1.0367	2.0852	2.8051	4.2284	5.2880	1.6759		2.9782	2.4263	2.6310	3.1492	4.7271	4.3999	6.2641	5.5077	5.2284
H8	2.1084	1.1065	2.1804	2.7997	4.2382	2.4263	2.9782		1.7799	3.0920	2.5256	2.5656	3.1231	4.9250	4.4480	4.7926
H9	2.1084	1.1065	2.1804	2.7997	4.2382	2.9782	2.4263	1.7799		2.5256	3.0920	3.1231	2.5656	4.9250	4.7926	4.4480
H10	2.8267	2.1823	1.1091	2.1819	2.7999	3.1492	2.6310	3.0920	2.5256		1.7875	3.0923	2.5254	3.8143	3.1557	2.6002
H11	2.8267	2.1823	1.1091	2.1819	2.7999	2.6310	3.1492	2.5256	3.0920	1.7875		2.5254	3.0923	3.8143	2.6002	3.1557
H12	4.1997	2.7991	2.1760	1.1077	2.1835	4.3999	4.7271	2.5656	3.1231	3.0923	2.5254		1.7817	2.5314	2.5381	3.1031
H13	4.1997	2.7991	2.1760	1.1077	2.1835	4.7271	4.3999	3.1231	2.5656	2.5254	3.0923	1.7817		2.5314	3.1031	2.5381
H14	6.0717	4.7723	3.5308	2.2020	1.1045	6.2641	6.2641	4.9250	4.9250	3.8143	3.8143	2.5314	2.5314		1.7908	1.7908
H15	5.3021	4.2668	2.8221	2.1916	1.1052	5.2284	5.5077	4.4480	4.7926	3.1557	2.6002	2.5381	3.1031	1.7908		1.7890
H16	5.3021	4.2668	2.8221	2.1916	1.1052	5.5077	5.2284	4.7926	4.4480	2.6002	3.1557	3.1031	2.5381	1.7908	1.7890

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	115.840	N1	C2	H8	107.787
N1	C2	H9	107.787	C2	N1	H6	110.064
C2	N1	H7	110.064	C2	C3	C4	112.512
C2	C3	H10	108.998	C2	C3	H11	108.998
C3	C2	H8	109.001	C3	C2	H9	109.001
C3	C4	C5	112.281	C3	C4	H12	109.037
C3	C4	H13	109.037	C4	C3	H10	109.412
C4	C3	H11	109.412	C4	C5	H14	111.282
C4	C5	H15	110.420	C4	C5	H16	110.420
C5	C4	H12	109.638	C5	C4	H13	109.638
H6	N1	H7	107.867	H8	C2	H9	107.085
H10	C3	H11	107.373	H12	C4	H13	107.068
H14	C5	H15	108.276	H14	C5	H16	108.276
H15	C5	H16	108.066

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

using model chemistry: PBEPBE/3-21G*

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	-0.633
2	C	-0.274
3	C	-0.409
4	C	-0.413
5	C	-0.591
6	H	0.260
7	H	0.260
8	H	0.210
9	H	0.210
10	H	0.189
11	H	0.189
12	H	0.201
13	H	0.201
14	H	0.201
15	H	0.200
16	H	0.200

	x	y	z	Total
	-1.089	1.000	0.000	1.479
CHELPG
AIM
ESP

	x	y	z
x	8.432	0.480	0.000
y	0.480	6.755	0.000
z	0.000	0.000	6.761

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: PBEPBE/3-21G*

States and conformations

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