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	hartrees
Energy at 0K	-213.832498
Energy at 298.15K	-213.845090
HF Energy	-213.832498
Nuclear repulsion energy	184.902204

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3448	3327	2.04
2	A'	3098	2990	44.97
3	A'	3024	2918	40.06
4	A'	3021	2915	84.92
5	A'	3013	2908	5.80
6	A'	2996	2891	16.52
7	A'	1671	1612	16.29
8	A'	1522	1469	1.56
9	A'	1511	1458	0.12
10	A'	1498	1446	0.42
11	A'	1491	1439	0.30
12	A'	1416	1366	1.19
13	A'	1395	1346	8.22
14	A'	1376	1328	2.63
15	A'	1284	1239	12.26
16	A'	1145	1105	7.18
17	A'	1083	1046	3.70
18	A'	1058	1021	6.32
19	A'	1014	978	35.95
20	A'	911	879	67.11
21	A'	879	848	88.88
22	A'	414	399	3.88
23	A'	379	365	0.55
24	A'	170	164	1.87
25	A"	3525	3401	0.69
26	A"	3095	2986	68.55
27	A"	3066	2959	70.63
28	A"	3048	2941	3.46
29	A"	3023	2917	2.39
30	A"	1512	1459	4.67
31	A"	1396	1347	0.83
32	A"	1332	1285	0.34
33	A"	1310	1264	0.01
34	A"	1232	1189	0.00
35	A"	1042	1005	0.58
36	A"	911	879	0.00
37	A"	776	749	0.30
38	A"	727	701	3.16
39	A"	304	293	43.25
40	A"	245	236	0.04
41	A"	124	119	0.54
42	A"	110	107	1.99

Atom	x (Å)	y (Å)	z (Å)
N1	2.549	0.410	0.000
C2	1.343	-0.421	0.000
C3	0.000	0.330	0.000
C4	-1.220	-0.602	0.000
C5	-2.555	0.152	0.000
H6	2.546	1.020	0.813
H7	2.546	1.020	-0.813
H8	1.391	-1.079	0.877
H9	1.391	-1.079	-0.877
H10	-0.041	0.988	-0.880
H11	-0.041	0.988	0.880
H12	-1.172	-1.260	0.878
H13	-1.172	-1.260	-0.878
H14	-3.404	-0.540	0.000
H15	-2.645	0.792	0.884
H16	-2.645	0.792	-0.884

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
N1		1.4649	2.5501	3.9023	5.1106	1.0164	1.0164	2.0805	2.0805	2.7959	2.7959	4.1720	4.1720	6.0285	5.2828	5.2828
C2	1.4649		1.5386	2.5690	3.9398	2.0465	2.0465	1.0974	1.0974	2.1625	2.1625	2.7925	2.7925	4.7486	4.2615	4.2615
C3	2.5501	1.5386		1.5353	2.5614	2.7608	2.7608	2.1652	2.1652	1.0995	1.0995	2.1616	2.1616	3.5137	2.8274	2.8274
C4	3.9023	2.5690	1.5353		1.5336	4.1808	4.1808	2.7948	2.7948	2.1663	2.1663	1.0980	1.0980	2.1854	2.1817	2.1817
C5	5.1106	3.9398	2.5614	1.5336		5.2385	5.2385	4.2253	4.2253	2.7916	2.7916	2.1627	2.1627	1.0951	1.0959	1.0959
H6	1.0164	2.0465	2.7608	4.1808	5.2385		1.6258	2.3973	2.9325	3.0923	2.5889	4.3625	4.6783	6.2054	5.1973	5.4670
H7	1.0164	2.0465	2.7608	4.1808	5.2385	1.6258		2.9325	2.3973	2.5889	3.0923	4.6783	4.3625	6.2054	5.4670	5.1973
H8	2.0805	1.0974	2.1652	2.7948	4.2253	2.3973	2.9325		1.7546	3.0676	2.5147	2.5690	3.1113	4.9042	4.4487	4.7848
H9	2.0805	1.0974	2.1652	2.7948	4.2253	2.9325	2.3973	1.7546		2.5147	3.0676	3.1113	2.5690	4.9042	4.7848	4.4487
H10	2.7959	2.1625	1.0995	2.1663	2.7916	3.0923	2.5889	3.0676	2.5147		1.7591	3.0696	2.5168	3.7972	3.1513	2.6114
H11	2.7959	2.1625	1.0995	2.1663	2.7916	2.5889	3.0923	2.5147	3.0676	1.7591		2.5168	3.0696	3.7972	2.6114	3.1513
H12	4.1720	2.7925	2.1616	1.0980	2.1627	4.3625	4.6783	2.5690	3.1113	3.0696	2.5168		1.7557	2.5046	2.5267	3.0806
H13	4.1720	2.7925	2.1616	1.0980	2.1627	4.6783	4.3625	3.1113	2.5690	2.5168	3.0696	1.7557		2.5046	3.0806	2.5267
H14	6.0285	4.7486	3.5137	2.1854	1.0951	6.2054	6.2054	4.9042	4.9042	3.7972	3.7972	2.5046	2.5046		1.7701	1.7701
H15	5.2828	4.2615	2.8274	2.1817	1.0959	5.1973	5.4670	4.4487	4.7848	3.1513	2.6114	2.5267	3.0806	1.7701		1.7688
H16	5.2828	4.2615	2.8274	2.1817	1.0959	5.4670	5.1973	4.7848	4.4487	2.6114	3.1513	3.0806	2.5267	1.7701	1.7688

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	116.189	N1	C2	H8	107.711
N1	C2	H9	107.711	C2	N1	H6	109.804
C2	N1	H7	109.804	C2	C3	C4	113.382
C2	C3	H10	108.979	C2	C3	H11	108.979
C3	C2	H8	109.305	C3	C2	H9	109.305
C3	C4	C5	113.158	C3	C4	H12	109.218
C3	C4	H13	109.218	C4	C3	H10	109.496
C4	C3	H11	109.496	C4	C5	H14	111.390
C4	C5	H15	111.049	C4	C5	H16	111.049
C5	C4	H12	109.421	C5	C4	H13	109.421
H6	N1	H7	106.219	H8	C2	H9	106.150
H10	C3	H11	106.259	H12	C4	H13	106.165
H14	C5	H15	107.785	H14	C5	H16	107.785
H15	C5	H16	107.612

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

using model chemistry: TPSSh/6-31G(2df,p)

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: TPSSh/6-31G(2df,p)

States and conformations

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