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	hartrees
Energy at 0K	-213.809156
Energy at 298.15K	-213.821770
HF Energy	-213.809156
Nuclear repulsion energy	184.741175

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3426	3287	4.37
2	A'	3113	2987	50.56
3	A'	3042	2918	43.27
4	A'	3042	2918	72.18
5	A'	3029	2906	21.55
6	A'	3010	2887	22.35
7	A'	1709	1639	19.50
8	A'	1550	1487	2.09
9	A'	1539	1477	0.12
10	A'	1527	1465	0.42
11	A'	1520	1459	0.49
12	A'	1444	1386	1.08
13	A'	1417	1360	8.31
14	A'	1394	1337	3.49
15	A'	1301	1248	11.54
16	A'	1155	1108	7.83
17	A'	1090	1046	2.32
18	A'	1064	1021	7.87
19	A'	1023	981	48.33
20	A'	921	883	84.16
21	A'	890	854	91.11
22	A'	417	400	4.99
23	A'	381	366	0.57
24	A'	172	165	2.42
25	A"	3511	3368	2.71
26	A"	3110	2984	78.76
27	A"	3086	2961	69.68
28	A"	3064	2939	11.94
29	A"	3037	2914	4.56
30	A"	1541	1479	5.50
31	A"	1412	1354	1.22
32	A"	1349	1294	0.37
33	A"	1326	1272	0.02
34	A"	1245	1195	0.00
35	A"	1055	1012	0.71
36	A"	922	885	0.01
37	A"	785	753	0.46
38	A"	734	705	3.18
39	A"	315	302	54.38
40	A"	247	237	0.04
41	A"	124	119	0.51
42	A"	111	107	2.59

Atom	x (Å)	y (Å)	z (Å)
N1	2.552	0.405	0.000
C2	1.343	-0.424	0.000
C3	0.000	0.330	0.000
C4	-1.223	-0.600	0.000
C5	-2.557	0.157	0.000
H6	2.554	1.015	0.816
H7	2.554	1.015	-0.816
H8	1.393	-1.081	0.878
H9	1.393	-1.081	-0.878
H10	-0.041	0.988	-0.881
H11	-0.041	0.988	0.881
H12	-1.177	-1.258	0.879
H13	-1.177	-1.258	-0.879
H14	-3.408	-0.534	0.000
H15	-2.646	0.798	0.885
H16	-2.646	0.798	-0.885

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
N1		1.4656	2.5533	3.9067	5.1156	1.0193	1.0193	2.0792	2.0792	2.8003	2.8003	4.1768	4.1768	6.0341	5.2880	5.2880
C2	1.4656		1.5404	2.5724	3.9437	2.0501	2.0501	1.0978	1.0978	2.1649	2.1649	2.7966	2.7966	4.7531	4.2655	4.2655
C3	2.5533	1.5404		1.5365	2.5632	2.7674	2.7674	2.1682	2.1682	1.1006	1.1006	2.1633	2.1633	3.5162	2.8295	2.8295
C4	3.9067	2.5724	1.5365		1.5342	4.1882	4.1882	2.8008	2.8008	2.1671	2.1671	1.0990	1.0990	2.1864	2.1829	2.1829
C5	5.1156	3.9437	2.5632	1.5342		5.2467	5.2467	4.2317	4.2317	2.7926	2.7926	2.1635	2.1635	1.0962	1.0969	1.0969
H6	1.0193	2.0501	2.7674	4.1882	5.2467		1.6326	2.3972	2.9349	3.1009	2.5960	4.3695	4.6864	6.2142	5.2052	5.4758
H7	1.0193	2.0501	2.7674	4.1882	5.2467	1.6326		2.9349	2.3972	2.5960	3.1009	4.6864	4.3695	6.2142	5.4758	5.2052
H8	2.0792	1.0978	2.1682	2.8008	4.2317	2.3972	2.9349		1.7562	3.0711	2.5174	2.5759	3.1182	4.9114	4.4548	4.7911
H9	2.0792	1.0978	2.1682	2.8008	4.2317	2.9349	2.3972	1.7562		2.5174	3.0711	3.1182	2.5759	4.9114	4.7911	4.4548
H10	2.8003	2.1649	1.1006	2.1671	2.7926	3.1009	2.5960	3.0711	2.5174		1.7619	3.0715	2.5172	3.7990	3.1533	2.6121
H11	2.8003	2.1649	1.1006	2.1671	2.7926	2.5960	3.1009	2.5174	3.0711	1.7619		2.5172	3.0715	3.7990	2.6121	3.1533
H12	4.1768	2.7966	2.1633	1.0990	2.1635	4.3695	4.6864	2.5759	3.1182	3.0715	2.5172		1.7583	2.5053	2.5272	3.0823
H13	4.1768	2.7966	2.1633	1.0990	2.1635	4.6864	4.3695	3.1182	2.5759	2.5172	3.0715	1.7583		2.5053	3.0823	2.5272
H14	6.0341	4.7531	3.5162	2.1864	1.0962	6.2142	6.2142	4.9114	4.9114	3.7990	3.7990	2.5053	2.5053		1.7719	1.7719
H15	5.2880	4.2655	2.8295	2.1829	1.0969	5.2052	5.4758	4.4548	4.7911	3.1533	2.6121	2.5272	3.0823	1.7719		1.7709
H16	5.2880	4.2655	2.8295	2.1829	1.0969	5.4758	5.2052	4.7911	4.4548	2.6121	3.1533	3.0823	2.5272	1.7719	1.7709

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	116.274	N1	C2	H8	107.536
N1	C2	H9	107.536	C2	N1	H6	109.876
C2	N1	H7	109.876	C2	C3	C4	113.454
C2	C3	H10	108.983	C2	C3	H11	108.983
C3	C2	H8	109.396	C3	C2	H9	109.396
C3	C4	C5	113.175	C3	C4	H12	109.211
C3	C4	H13	109.211	C4	C3	H10	109.415
C4	C3	H11	109.415	C4	C5	H14	111.355
C4	C5	H15	111.039	C4	C5	H16	111.039
C5	C4	H12	109.380	C5	C4	H13	109.380
H6	N1	H7	106.417	H8	C2	H9	106.230
H10	C3	H11	106.345	H12	C4	H13	106.249
H14	C5	H15	107.791	H14	C5	H16	107.791
H15	C5	H16	107.661

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

using model chemistry: TPSSh/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	-0.724
2	C	-0.173
3	C	-0.294
4	C	-0.289
5	C	-0.478
6	H	0.299
7	H	0.299
8	H	0.157
9	H	0.157
10	H	0.139
11	H	0.139
12	H	0.150
13	H	0.150
14	H	0.157
15	H	0.155
16	H	0.155

	x	y	z
x	8.717	0.411	0.000
y	0.411	7.173	0.000
z	0.000	0.000	7.054

<r²>	195.252
(<r²>)^1/2	13.973

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

using model chemistry: TPSSh/6-31G*

States and conformations

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