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	hartrees
Energy at 0K	-213.676516
Energy at 298.15K	-213.689182
Nuclear repulsion energy	185.845744

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3497	3361	1.28
2	A'	3145	3023	33.75
3	A'	3056	2937	26.29
4	A'	3051	2933	97.84
5	A'	3046	2928	0.74
6	A'	3029	2911	18.94
7	A'	1656	1591	16.97
8	A'	1485	1428	4.03
9	A'	1475	1418	0.41
10	A'	1464	1407	0.48
11	A'	1460	1403	0.27
12	A'	1406	1351	9.49
13	A'	1396	1342	3.45
14	A'	1363	1310	4.25
15	A'	1269	1219	8.74
16	A'	1157	1112	5.13
17	A'	1120	1077	16.71
18	A'	1093	1050	4.04
19	A'	1041	1000	17.47
20	A'	927	891	66.87
21	A'	887	852	101.15
22	A'	424	407	4.60
23	A'	387	372	0.83
24	A'	171	165	1.95
25	A"	3574	3436	0.06
26	A"	3137	3015	49.24
27	A"	3101	2981	75.22
28	A"	3087	2967	0.42
29	A"	3062	2943	1.97
30	A"	1470	1413	6.89
31	A"	1387	1333	1.27
32	A"	1317	1266	0.43
33	A"	1296	1246	0.01
34	A"	1217	1170	0.02
35	A"	1045	1004	0.56
36	A"	913	878	0.03
37	A"	781	751	0.27
38	A"	740	712	4.10
39	A"	315	302	43.57
40	A"	251	241	0.03
41	A"	125	120	0.58
42	A"	110	106	2.04

Atom	x (Å)	y (Å)	z (Å)
N1	2.528	0.423	0.000
C2	1.336	-0.410	0.000
C3	0.000	0.324	0.000
C4	-1.205	-0.603	0.000
C5	-2.534	0.133	0.000
H6	2.498	1.045	0.807
H7	2.498	1.045	-0.807
H8	1.386	-1.075	0.877
H9	1.386	-1.075	-0.877
H10	-0.046	0.988	-0.881
H11	-0.046	0.988	0.881
H12	-1.151	-1.267	0.879
H13	-1.151	-1.267	-0.879
H14	-3.383	-0.563	0.000
H15	-2.632	0.777	0.886
H16	-2.632	0.777	-0.886

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
N1		1.4535	2.5298	3.8717	5.0703	1.0196	1.0196	2.0773	2.0773	2.7782	2.7782	4.1424	4.1424	5.9929	5.2478	5.2478
C2	1.4535		1.5244	2.5491	3.9083	2.0291	2.0291	1.1018	1.1018	2.1536	2.1536	2.7735	2.7735	4.7222	4.2360	4.2360
C3	2.5298	1.5244		1.5209	2.5414	2.7222	2.7222	2.1555	2.1555	1.1039	1.1039	2.1509	2.1509	3.4977	2.8142	2.8142
C4	3.8717	2.5491	1.5209		1.5193	4.1332	4.1332	2.7760	2.7760	2.1569	2.1569	1.1021	1.1021	2.1784	2.1742	2.1742
C5	5.0703	3.9083	2.5414	1.5193		5.1772	5.1772	4.1947	4.1947	2.7746	2.7746	2.1552	2.1552	1.0981	1.0995	1.0995
H6	1.0196	2.0291	2.7222	4.1332	5.1772		1.6135	2.3949	2.9268	3.0530	2.5452	4.3201	4.6367	6.1503	5.1378	5.4088
H7	1.0196	2.0291	2.7222	4.1332	5.1772	1.6135		2.9268	2.3949	2.5452	3.0530	4.6367	4.3201	6.1503	5.4088	5.1378
H8	2.0773	1.1018	2.1555	2.7760	4.1947	2.3949	2.9268		1.7542	3.0647	2.5104	2.5441	3.0910	4.8763	4.4246	4.7628
H9	2.0773	1.1018	2.1555	2.7760	4.1947	2.9268	2.3949	1.7542		2.5104	3.0647	3.0910	2.5441	4.8763	4.7628	4.4246
H10	2.7782	2.1536	1.1039	2.1569	2.7746	3.0530	2.5452	3.0647	2.5104		1.7619	3.0657	2.5105	3.7842	3.1396	2.5953
H11	2.7782	2.1536	1.1039	2.1569	2.7746	2.5452	3.0530	2.5104	3.0647	1.7619		2.5105	3.0657	3.7842	2.5953	3.1396
H12	4.1424	2.7735	2.1509	1.1021	2.1552	4.3201	4.6367	2.5441	3.0910	3.0657	2.5105		1.7570	2.5002	2.5244	3.0798
H13	4.1424	2.7735	2.1509	1.1021	2.1552	4.6367	4.3201	3.0910	2.5441	2.5105	3.0657	1.7570		2.5002	3.0798	2.5244
H14	5.9929	4.7222	3.4977	2.1784	1.0981	6.1503	6.1503	4.8763	4.8763	3.7842	3.7842	2.5002	2.5002		1.7732	1.7732
H15	5.2478	4.2360	2.8142	2.1742	1.0995	5.1378	5.4088	4.4246	4.7628	3.1396	2.5953	2.5244	3.0798	1.7732		1.7715
H16	5.2478	4.2360	2.8142	2.1742	1.0995	5.4088	5.1378	4.7628	4.4246	2.5953	3.1396	3.0798	2.5244	1.7732	1.7715

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	116.302	N1	C2	H8	107.977
N1	C2	H9	107.977	C2	N1	H6	108.997
C2	N1	H7	108.997	C2	C3	C4	113.664
C2	C3	H10	109.001	C2	C3	H11	109.001
C3	C2	H8	109.266	C3	C2	H9	109.266
C3	C4	C5	113.426	C3	C4	H12	109.132
C3	C4	H13	109.132	C4	C3	H10	109.496
C4	C3	H11	109.496	C4	C5	H14	111.657
C4	C5	H15	111.233	C4	C5	H16	111.233
C5	C4	H12	109.575	C5	C4	H13	109.575
H6	N1	H7	104.602	H8	C2	H9	105.509
H10	C3	H11	105.889	H12	C4	H13	105.711
H14	C5	H15	107.588	H14	C5	H16	107.588
H15	C5	H16	107.332

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

using model chemistry: B1B95/cc-pVDZ

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	-0.200
2	C	0.030
3	C	-0.072
4	C	-0.092
5	C	-0.035
6	H	0.078
7	H	0.078
8	H	0.028
9	H	0.028
10	H	0.013
11	H	0.013
12	H	0.024
13	H	0.024
14	H	0.027
15	H	0.030
16	H	0.030

	x	y	z	Total
	-0.979	0.794	0.000	1.260
CHELPG
AIM
ESP

	x	y	z
x	9.086	0.325	0.000
y	0.325	7.597	0.000
z	0.000	0.000	7.262

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B1B95/cc-pVDZ

States and conformations

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