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	hartrees
Energy at 0K	-213.158861
Energy at 298.15K	-213.171612
Nuclear repulsion energy	184.560348

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3493	3342	1.75
2	A'	3148	3012	35.59
3	A'	3061	2929	22.22
4	A'	3059	2927	79.10
5	A'	3053	2921	9.39
6	A'	3036	2904	22.07
7	A'	1675	1603	16.59
8	A'	1512	1446	2.90
9	A'	1503	1438	0.31
10	A'	1492	1427	0.56
11	A'	1487	1423	0.17
12	A'	1435	1373	8.20
13	A'	1425	1363	2.86
14	A'	1389	1329	4.15
15	A'	1291	1236	12.06
16	A'	1170	1119	7.78
17	A'	1125	1076	13.95
18	A'	1100	1053	4.93
19	A'	1054	1008	25.73
20	A'	950	909	105.43
21	A'	911	872	28.40
22	A'	434	416	4.30
23	A'	396	379	0.48
24	A'	181	173	2.03
25	A"	3574	3420	0.54
26	A"	3144	3008	53.26
27	A"	3113	2978	70.71
28	A"	3097	2963	2.80
29	A"	3074	2941	3.15
30	A"	1500	1435	5.66
31	A"	1410	1349	1.27
32	A"	1333	1275	0.40
33	A"	1315	1258	0.00
34	A"	1239	1185	0.00
35	A"	1057	1011	0.80
36	A"	926	886	0.06
37	A"	791	757	0.38
38	A"	742	710	1.93
39	A"	313	300	44.48
40	A"	259	247	0.15
41	A"	125	120	0.07
42	A"	111	106	2.62

Atom	x (Å)	y (Å)	z (Å)
N1	2.544	0.440	0.000
C2	1.348	-0.413	0.000
C3	0.000	0.324	0.000
C4	-1.211	-0.618	0.000
C5	-2.551	0.130	0.000
H6	2.487	1.068	0.808
H7	2.487	1.068	-0.808
H8	1.402	-1.076	0.885
H9	1.402	-1.076	-0.885
H10	-0.049	0.988	-0.888
H11	-0.049	0.988	0.888
H12	-1.157	-1.281	0.886
H13	-1.157	-1.281	-0.886
H14	-3.405	-0.571	0.000
H15	-2.643	0.776	0.893
H16	-2.643	0.776	-0.893

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
N1		1.4684	2.5462	3.9009	5.1038	1.0247	1.0247	2.0940	2.0940	2.7948	2.7948	4.1760	4.1760	6.0335	5.2731	5.2731
C2	1.4684		1.5365	2.5674	3.9365	2.0347	2.0347	1.1074	1.1074	2.1687	2.1687	2.7952	2.7952	4.7553	4.2585	4.2585
C3	2.5462	1.5365		1.5345	2.5582	2.7182	2.7182	2.1705	2.1705	1.1099	1.1099	2.1680	2.1680	3.5204	2.8255	2.8255
C4	3.9009	2.5674	1.5345		1.5342	4.1433	4.1433	2.7968	2.7968	2.1724	2.1724	1.1081	1.1081	2.1940	2.1883	2.1883
C5	5.1038	3.9365	2.5582	1.5342		5.1873	5.1873	4.2265	4.2265	2.7901	2.7901	2.1724	2.1724	1.1045	1.1058	1.1058
H6	1.0247	2.0347	2.7182	4.1433	5.1873		1.6163	2.4036	2.9390	3.0517	2.5381	4.3353	4.6540	6.1680	5.1381	5.4117
H7	1.0247	2.0347	2.7182	4.1433	5.1873	1.6163		2.9390	2.4036	2.5381	3.0517	4.6540	4.3353	6.1680	5.4117	5.1381
H8	2.0940	1.1074	2.1705	2.7968	4.2265	2.4036	2.9390		1.7697	3.0841	2.5237	2.5670	3.1186	4.9136	4.4486	4.7906
H9	2.0940	1.1074	2.1705	2.7968	4.2265	2.9390	2.4036	1.7697		2.5237	3.0841	3.1186	2.5670	4.9136	4.7906	4.4486
H10	2.7948	2.1687	1.1099	2.1724	2.7901	3.0517	2.5381	3.0841	2.5237		1.7759	3.0862	2.5253	3.8053	3.1531	2.6022
H11	2.7948	2.1687	1.1099	2.1724	2.7901	2.5381	3.0517	2.5237	3.0841	1.7759		2.5253	3.0862	3.8053	2.6022	3.1531
H12	4.1760	2.7952	2.1680	1.1081	2.1724	4.3353	4.6540	2.5670	3.1186	3.0862	2.5253		1.7722	2.5185	2.5375	3.0988
H13	4.1760	2.7952	2.1680	1.1081	2.1724	4.6540	4.3353	3.1186	2.5670	2.5253	3.0862	1.7722		2.5185	3.0988	2.5375
H14	6.0335	4.7553	3.5204	2.1940	1.1045	6.1680	6.1680	4.9136	4.9136	3.8053	3.8053	2.5185	2.5185		1.7865	1.7865
H15	5.2731	4.2585	2.8255	2.1883	1.1058	5.1381	5.4117	4.4486	4.7906	3.1531	2.6022	2.5375	3.0988	1.7865		1.7853
H16	5.2731	4.2585	2.8255	2.1883	1.1058	5.4117	5.1381	4.7906	4.4486	2.6022	3.1531	3.0988	2.5375	1.7865	1.7853

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	115.834	N1	C2	H8	107.952
N1	C2	H9	107.952	C2	N1	H6	108.079
C2	N1	H7	108.079	C2	C3	C4	113.446
C2	C3	H10	109.012	C2	C3	H11	109.012
C3	C2	H8	109.289	C3	C2	H9	109.289
C3	C4	C5	112.948	C3	C4	H12	109.190
C3	C4	H13	109.190	C4	C3	H10	109.425
C4	C3	H11	109.425	C4	C5	H14	111.460
C4	C5	H15	110.928	C4	C5	H16	110.928
C5	C4	H12	109.545	C5	C4	H13	109.545
H6	N1	H7	104.122	H8	C2	H9	106.081
H10	C3	H11	106.271	H12	C4	H13	106.197
H14	C5	H15	107.854	H14	C5	H16	107.854
H15	C5	H16	107.657

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

using model chemistry: CCD/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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All results from a given calculation for C(NH2)H2CH2CH2CH3 (1-Butanamine)

using model chemistry: CCD/cc-pVDZ

States and conformations

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