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	hartrees
Energy at 0K	-213.729094
Energy at 298.15K	-213.741646
Nuclear repulsion energy	194.827870

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3594	3451	0.01
2	A	3516	3376	1.19
3	A	3129	3005	36.90
4	A	3120	2995	38.34
5	A	3112	2988	36.94
6	A	3112	2987	43.43
7	A	3080	2957	9.57
8	A	3042	2920	39.32
9	A	3039	2917	26.20
10	A	3037	2915	21.94
11	A	2928	2811	76.80
12	A	1644	1578	44.13
13	A	1503	1443	8.40
14	A	1495	1435	3.91
15	A	1490	1430	8.10
16	A	1484	1425	4.16
17	A	1468	1409	1.09
18	A	1418	1362	6.43
19	A	1397	1341	15.26
20	A	1394	1338	6.48
21	A	1377	1322	9.53
22	A	1326	1273	2.02
23	A	1295	1243	1.30
24	A	1253	1203	0.54
25	A	1196	1149	2.10
26	A	1159	1113	10.53
27	A	1071	1028	0.75
28	A	1034	993	2.90
29	A	1010	969	5.71
30	A	978	939	3.10
31	A	947	910	10.16
32	A	863	829	109.53
33	A	815	783	4.27
34	A	765	735	2.10
35	A	470	451	6.24
36	A	449	431	6.62
37	A	362	348	2.94
38	A	273	262	27.47
39	A	235	225	0.05
40	A	227	218	4.83
41	A	204	196	19.50
42	A	96	92	1.35

Atom	x (Å)	y (Å)	z (Å)
N1	0.543	1.371	-0.234
H2	-0.230	1.928	0.111
H3	1.387	1.836	0.080
C4	1.774	-0.702	-0.016
H5	1.904	-0.728	-1.100
H6	2.641	-0.196	0.416
H7	1.762	-1.726	0.361
C8	0.486	0.024	0.333
H9	0.386	0.037	1.432
C10	-0.725	-0.714	-0.230
H11	-0.596	-0.796	-1.313
H12	-0.724	-1.731	0.173
C13	-2.055	-0.043	0.080
H14	-2.894	-0.646	-0.271
H15	-2.132	0.929	-0.412
H16	-2.184	0.108	1.156

	N1	H2	H3	C4	H5	H6	H7	C8	H9	C10	H11	H12	C13	H14	H15	H16
N1		1.0132	1.0136	2.4203	2.6465	2.6984	3.3808	1.4624	2.1404	2.4401	2.6755	3.3757	2.9744	3.9852	2.7173	3.3114
H2	1.0132		1.6195	3.3081	3.6150	3.5842	4.1687	2.0457	2.3874	2.7092	3.0956	3.6928	2.6862	3.7240	2.2113	2.8677
H3	1.0136	1.6195		2.5687	2.8691	2.4116	3.5925	2.0392	2.4629	3.3254	3.5782	4.1462	3.9213	4.9607	3.6672	4.1104
C4	2.4203	3.3081	2.5687		1.0920	1.0930	1.0913	1.5190	2.1374	2.5079	2.7038	2.7086	3.8863	4.6749	4.2513	4.2061
H5	2.6465	3.6150	2.8691	1.0920		1.7677	1.7748	2.1512	3.0494	2.7688	2.5101	3.0876	4.1871	4.8692	4.4167	4.7427
H6	2.6984	3.5842	2.4116	1.0930	1.7677		1.7652	2.1684	2.4846	3.4666	3.7194	3.7071	4.7109	5.5957	4.9738	4.8911
H7	3.3808	4.1687	3.5925	1.0913	1.7748	1.7652		2.1662	2.4797	2.7493	3.0382	2.4935	4.1812	4.8210	4.7762	4.4232
C8	1.4624	2.0457	2.0392	1.5190	2.1512	2.1684	2.1662		1.1039	1.5255	2.1340	2.1381	2.5543	3.4979	2.8683	2.7950
H9	2.1404	2.3874	2.4629	2.1374	3.0494	2.4846	2.4797	1.1039		2.1354	3.0326	2.4380	2.7916	3.7580	3.2460	2.5857
C10	2.4401	2.7092	3.3254	2.5079	2.7688	3.4666	2.7493	1.5255	2.1354		1.0943	1.0943	1.5217	2.1703	2.1711	2.1732
H11	2.6755	3.0956	3.5782	2.7038	2.5101	3.7194	3.0382	2.1340	3.0326	1.0943		1.7609	2.1532	2.5274	2.4797	3.0713
H12	3.3757	3.6928	4.1462	2.7086	3.0876	3.7071	2.4935	2.1381	2.4380	1.0943	1.7609		2.1519	2.4660	3.0664	2.5450
C13	2.9744	2.6862	3.9213	3.8863	4.1871	4.7109	4.1812	2.5543	2.7916	1.5217	2.1532	2.1519		1.0911	1.0920	1.0937
H14	3.9852	3.7240	4.9607	4.6749	4.8692	5.5957	4.8210	3.4979	3.7580	2.1703	2.5274	2.4660	1.0911		1.7556	1.7624
H15	2.7173	2.2113	3.6672	4.2513	4.4167	4.9738	4.7762	2.8683	3.2460	2.1711	2.4797	3.0664	1.0920	1.7556		1.7703
H16	3.3114	2.8677	4.1104	4.2061	4.7427	4.8911	4.4232	2.7950	2.5857	2.1732	3.0713	2.5450	1.0937	1.7624	1.7703

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C8	C4	108.529	N1	C8	H9	112.279
N1	C8	C10	109.487	H2	N1	H3	106.077
H2	N1	C8	110.125	H3	N1	C8	109.557
C4	C8	H9	108.109	C4	C8	C10	110.926
H5	C4	H6	108.001	H5	C4	H7	108.759
H5	C4	C8	109.878	H6	C4	H7	107.820
H6	C4	C8	111.179	H7	C4	C8	111.107
C8	C10	H11	107.958	C8	C10	H12	108.272
C8	C10	C13	113.908	H9	C8	C10	107.520
C10	C13	H14	111.257	C10	C13	H15	111.270
C10	C13	H16	111.338	H11	C10	H12	107.143
H11	C10	C13	109.715	H12	C10	C13	109.611
H14	C13	H15	107.060	H14	C13	H16	107.537
H15	C13	H16	108.185

All results from a given calculation for CH₃C(NH₂)HCH₂CH₃ (2-Butanamine)

using model chemistry: B1B95/6-311G**

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	-0.450
2	H	0.196
3	H	0.194
4	C	-0.312
5	H	0.129
6	H	0.113
7	H	0.118
8	C	-0.139
9	H	0.115
10	C	-0.225
11	H	0.131
12	H	0.120
13	C	-0.358
14	H	0.127
15	H	0.123
16	H	0.117

	x	y	z	Total
	0.040	0.206	1.210	1.228
CHELPG
AIM
ESP

	x	y	z
x	9.304	-0.044	0.014
y	-0.044	8.198	0.035
z	0.014	0.035	7.305

<r²>	149.381
(<r²>)^1/2	12.222

All results from a given calculation for CH3C(NH2)HCH2CH3 (2-Butanamine)

using model chemistry: B1B95/6-311G**

States and conformations

All results from a given calculation for CH₃C(NH₂)HCH₂CH₃ (2-Butanamine)