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	hartrees
Energy at 0K	-39.039475
Energy at 298.15K	-39.051971
Nuclear repulsion energy	107.954037

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3534	3382	0.70
2	A'	3160	3025	51.16
3	A'	3084	2952	86.85
4	A'	3078	2946	10.53
5	A'	3076	2944	40.76
6	A'	3057	2926	23.69
7	A'	1684	1612	24.84
8	A'	1506	1442	8.67
9	A'	1496	1432	1.58
10	A'	1486	1423	0.57
11	A'	1478	1415	0.30
12	A'	1418	1358	8.75
13	A'	1407	1346	4.76
14	A'	1363	1304	6.08
15	A'	1267	1213	4.13
16	A'	1147	1098	6.37
17	A'	1112	1065	16.45
18	A'	1084	1038	3.89
19	A'	1036	992	19.08
20	A'	920	881	84.90
21	A'	881	844	109.94
22	A'	413	396	5.94
23	A'	378	362	1.20
24	A'	167	159	2.67
25	A"	3628	3473	0.00
26	A"	3161	3026	96.18
27	A"	3136	3002	85.56
28	A"	3122	2988	1.34
29	A"	3094	2961	2.11
30	A"	1497	1433	9.26
31	A"	1381	1322	1.15
32	A"	1320	1264	0.24
33	A"	1292	1236	0.00
34	A"	1195	1144	0.01
35	A"	1036	991	1.11
36	A"	900	861	0.05
37	A"	763	731	0.52
38	A"	711	681	6.71
39	A"	283	271	63.90
40	A"	239	229	0.02
41	A"	123	118	0.24
42	A"	108	104	3.52

Atom	x (Å)	y (Å)	z (Å)
N1	2.552	0.413	0.000
C2	1.344	-0.427	0.000
C3	0.000	0.331	0.000
C4	-1.219	-0.608	0.000
C5	-2.555	0.156	0.000
H6	2.528	1.029	0.814
H7	2.528	1.029	-0.814
H8	1.391	-1.089	0.881
H9	1.391	-1.089	-0.881
H10	-0.044	0.992	-0.884
H11	-0.044	0.992	0.884
H12	-1.170	-1.269	0.883
H13	-1.170	-1.269	-0.883
H14	-3.415	-0.531	0.000
H15	-2.640	0.802	0.889
H16	-2.640	0.802	-0.889

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
N1		1.4712	2.5531	3.9066	5.1128	1.0206	1.0206	2.0930	2.0930	2.8028	2.8028	4.1786	4.1786	6.0408	5.2812	5.2812
C2	1.4712		1.5429	2.5692	3.9418	2.0453	2.0453	1.1033	1.1033	2.1731	2.1731	2.7944	2.7944	4.7598	4.2624	4.2624
C3	2.5531	1.5429		1.5389	2.5606	2.7460	2.7460	2.1745	2.1745	1.1052	1.1052	2.1698	2.1698	3.5220	2.8248	2.8248
C4	3.9066	2.5692	1.5389		1.5390	4.1693	4.1693	2.7963	2.7963	2.1737	2.1737	1.1033	1.1033	2.1972	2.1904	2.1904
C5	5.1128	3.9418	2.5606	1.5390		5.2209	5.2209	4.2303	4.2303	2.7901	2.7901	2.1739	2.1739	1.1011	1.1021	1.1021
H6	1.0206	2.0453	2.7460	4.1693	5.2209		1.6272	2.4050	2.9413	3.0823	2.5734	4.3545	4.6727	6.1979	5.1732	5.4457
H7	1.0206	2.0453	2.7460	4.1693	5.2209	1.6272		2.9413	2.4050	2.5734	3.0823	4.6727	4.3545	6.1979	5.4457	5.1732
H8	2.0930	1.1033	2.1745	2.7963	4.2303	2.4050	2.9413		1.7620	3.0837	2.5283	2.5676	3.1149	4.9176	4.4523	4.7912
H9	2.0930	1.1033	2.1745	2.7963	4.2303	2.9413	2.4050	1.7620		2.5283	3.0837	3.1149	2.5676	4.9176	4.7912	4.4523
H10	2.8028	2.1731	1.1052	2.1737	2.7901	3.0823	2.5734	3.0837	2.5283		1.7689	3.0827	2.5261	3.8034	3.1493	2.6026
H11	2.8028	2.1731	1.1052	2.1737	2.7901	2.5734	3.0823	2.5283	3.0837	1.7689		2.5261	3.0827	3.8034	2.6026	3.1493
H12	4.1786	2.7944	2.1698	1.1033	2.1739	4.3545	4.6727	2.5676	3.1149	3.0827	2.5261		1.7650	2.5220	2.5392	3.0961
H13	4.1786	2.7944	2.1698	1.1033	2.1739	4.6727	4.3545	3.1149	2.5676	2.5261	3.0827	1.7650		2.5220	3.0961	2.5392
H14	6.0408	4.7598	3.5220	2.1972	1.1011	6.1979	6.1979	4.9176	4.9176	3.8034	3.8034	2.5220	2.5220		1.7802	1.7802
H15	5.2812	4.2624	2.8248	2.1904	1.1021	5.1732	5.4457	4.4523	4.7912	3.1493	2.6026	2.5392	3.0961	1.7802		1.7779
H16	5.2812	4.2624	2.8248	2.1904	1.1021	5.4457	5.1732	4.7912	4.4523	2.6026	3.1493	3.0961	2.5392	1.7802	1.7779

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	115.766	N1	C2	H8	107.920
N1	C2	H9	107.920	C2	N1	H6	108.991
C2	N1	H7	108.991	C2	C3	C4	112.955
C2	C3	H10	109.182	C2	C3	H11	109.182
C3	C2	H8	109.402	C3	C2	H9	109.402
C3	C4	C5	112.591	C3	C4	H12	109.298
C3	C4	H13	109.298	C4	C3	H10	109.496
C4	C3	H11	109.496	C4	C5	H14	111.580
C4	C5	H15	110.981	C4	C5	H16	110.981
C5	C4	H12	109.610	C5	C4	H13	109.610
H6	N1	H7	105.723	H8	C2	H9	105.978
H10	C3	H11	106.313	H12	C4	H13	106.232
H14	C5	H15	107.800	H14	C5	H16	107.800
H15	C5	H16	107.524

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

using model chemistry: B1B95/CEP-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	-0.464
2	C	-0.257
3	C	-0.271
4	C	-0.227
5	C	-0.408
6	H	0.256
7	H	0.256
8	H	0.126
9	H	0.126
10	H	0.108
11	H	0.108
12	H	0.115
13	H	0.115
14	H	0.170
15	H	0.125
16	H	0.125

	x	y	z	Total
	-1.332	0.935	0.000	1.628
CHELPG
AIM
ESP

	x	y	z
x	8.782	0.222	0.000
y	0.222	6.871	0.000
z	0.000	0.000	6.593

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B1B95/CEP-31G*

States and conformations

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