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	hartrees
Energy at 0K	-211.142881
Energy at 298.15K	-211.155762
Nuclear repulsion energy	185.122911

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3665	3308	0.26
2	A'	3253	2936	46.38
3	A'	3212	2899	58.97
4	A'	3194	2883	6.91
5	A'	3192	2882	45.73
6	A'	3181	2871	11.07
7	A'	1847	1667	25.14
8	A'	1676	1513	6.87
9	A'	1667	1505	1.90
10	A'	1656	1495	0.28
11	A'	1650	1489	0.45
12	A'	1574	1421	4.80
13	A'	1518	1370	5.39
14	A'	1511	1364	0.43
15	A'	1432	1292	0.39
16	A'	1228	1109	7.86
17	A'	1126	1017	5.42
18	A'	1089	983	7.84
19	A'	1037	936	26.18
20	A'	957	864	4.37
21	A'	762	688	327.86
22	A'	456	412	6.53
23	A'	417	376	0.30
24	A'	196	177	2.16
25	A"	3762	3396	0.31
26	A"	3261	2943	128.20
27	A"	3251	2934	0.26
28	A"	3224	2910	2.33
29	A"	3204	2892	1.24
30	A"	1673	1510	8.07
31	A"	1509	1362	0.88
32	A"	1468	1325	0.13
33	A"	1436	1297	0.04
34	A"	1350	1219	0.21
35	A"	1145	1033	0.24
36	A"	1010	912	0.13
37	A"	859	775	0.75
38	A"	796	718	4.57
39	A"	298	269	61.65
40	A"	262	236	0.25
41	A"	129	117	0.39
42	A"	117	106	2.77

Atom	x (Å)	y (Å)	z (Å)
N1	2.539	0.393	0.000
C2	1.329	-0.447	0.000
C3	0.000	0.334	0.000
C4	-1.227	-0.596	0.000
C5	-2.552	0.190	0.000
H6	2.636	0.953	0.828
H7	2.636	0.953	-0.828
H8	1.370	-1.089	0.872
H9	1.370	-1.089	-0.872
H10	-0.034	0.978	-0.876
H11	-0.034	0.978	0.876
H12	-1.188	-1.239	0.874
H13	-1.188	-1.239	-0.874
H14	-3.404	-0.482	0.000
H15	-2.620	0.822	0.879
H16	-2.620	0.822	-0.879

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
N1		1.4728	2.5394	3.8929	5.0949	1.0046	1.0046	2.0790	2.0790	2.7797	2.7797	4.1612	4.1612	6.0064	5.2503	5.2503
C2	1.4728		1.5420	2.5600	3.9332	2.0869	2.0869	1.0836	1.0836	2.1576	2.1576	2.7797	2.7797	4.7329	4.2400	4.2400
C3	2.5394	1.5420		1.5394	2.5563	2.8315	2.8315	2.1599	2.1599	1.0870	1.0870	2.1568	2.1568	3.5001	2.8058	2.8058
C4	3.8929	2.5600	1.5394		1.5409	4.2432	4.2432	2.7835	2.7835	2.1599	2.1599	1.0859	1.0859	2.1801	2.1736	2.1736
C5	5.0949	3.9332	2.5563	1.5409		5.3091	5.3091	4.2169	4.2169	2.7803	2.7803	2.1602	2.1602	1.0844	1.0848	1.0848
H6	1.0046	2.0869	2.8315	4.2432	5.3091		1.6565	2.4029	2.9434	3.1673	2.6704	4.4081	4.7251	6.2628	5.2576	5.5275
H7	1.0046	2.0869	2.8315	4.2432	5.3091	1.6565		2.9434	2.4029	2.6704	3.1673	4.7251	4.4081	6.2628	5.5275	5.2576
H8	2.0790	1.0836	2.1599	2.7835	4.2169	2.4029	2.9434		1.7444	3.0493	2.4987	2.5628	3.1011	4.8909	4.4243	4.7581
H9	2.0790	1.0836	2.1599	2.7835	4.2169	2.9434	2.4029	1.7444		2.4987	3.0493	3.1011	2.5628	4.8909	4.7581	4.4243
H10	2.7797	2.1576	1.0870	2.1599	2.7803	3.1673	2.6704	3.0493	2.4987		1.7512	3.0509	2.4994	3.7753	3.1286	2.5905
H11	2.7797	2.1576	1.0870	2.1599	2.7803	2.6704	3.1673	2.4987	3.0493	1.7512		2.4994	3.0509	3.7753	2.5905	3.1286
H12	4.1612	2.7797	2.1568	1.0859	2.1602	4.4081	4.7251	2.5628	3.1011	3.0509	2.4994		1.7480	2.4993	2.5101	3.0613
H13	4.1612	2.7797	2.1568	1.0859	2.1602	4.7251	4.4081	3.1011	2.5628	2.4994	3.0509	1.7480		2.4993	3.0613	2.5101
H14	6.0064	4.7329	3.5001	2.1801	1.0844	6.2628	6.2628	4.8909	4.8909	3.7753	3.7753	2.4993	2.4993		1.7572	1.7572
H15	5.2503	4.2400	2.8058	2.1736	1.0848	5.2576	5.5275	4.4243	4.7581	3.1286	2.5905	2.5101	3.0613	1.7572		1.7571
H16	5.2503	4.2400	2.8058	2.1736	1.0848	5.5275	5.2576	4.7581	4.4243	2.5905	3.1286	3.0613	2.5101	1.7572	1.7571

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	114.748	N1	C2	H8	107.855
N1	C2	H9	107.855	C2	N1	H6	113.434
C2	N1	H7	113.434	C2	C3	C4	112.353
C2	C3	H10	109.076	C2	C3	H11	109.076
C3	C2	H8	109.455	C3	C2	H9	109.455
C3	C4	C5	112.170	C3	C4	H12	109.255
C3	C4	H13	109.255	C4	C3	H10	109.440
C4	C3	H11	109.440	C4	C5	H14	111.088
C4	C5	H15	110.543	C4	C5	H16	110.543
C5	C4	H12	109.423	C5	C4	H13	109.423
H6	N1	H7	111.069	H8	C2	H9	107.197
H10	C3	H11	107.326	H12	C4	H13	107.186
H14	C5	H15	108.204	H14	C5	H16	108.204
H15	C5	H16	108.160

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

using model chemistry: HF/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	-0.786
2	C	-0.183
3	C	-0.427
4	C	-0.431
5	C	-0.580
6	H	0.292
7	H	0.292
8	H	0.212
9	H	0.212
10	H	0.196
11	H	0.196
12	H	0.205
13	H	0.205
14	H	0.201
15	H	0.198
16	H	0.198

	x	y	z	Total
	-1.096	0.898	0.000	1.417
CHELPG
AIM
ESP

	x	y	z
x	7.487	0.428	0.000
y	0.428	6.330	0.000
z	0.000	0.000	6.448

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: HF/3-21G*

States and conformations

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