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	hartrees
Energy at 0K	-212.407077
Energy at 298.15K	-212.419994
HF Energy	-212.407077
Nuclear repulsion energy	186.397925

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3723	3374	0.66
2	A'	3214	2913	64.13
3	A'	3164	2868	74.86
4	A'	3154	2859	37.90
5	A'	3144	2850	31.61
6	A'	3130	2837	23.55
7	A'	1794	1626	27.59
8	A'	1631	1478	4.12
9	A'	1620	1468	0.82
10	A'	1609	1458	0.68
11	A'	1605	1455	0.21
12	A'	1541	1396	9.23
13	A'	1537	1393	2.00
14	A'	1500	1360	3.32
15	A'	1399	1268	7.19
16	A'	1227	1112	6.77
17	A'	1163	1054	25.69
18	A'	1123	1018	3.95
19	A'	1078	977	20.67
20	A'	971	880	29.73
21	A'	915	830	159.03
22	A'	459	416	4.68
23	A'	416	377	0.34
24	A'	196	178	2.16
25	A"	3800	3444	1.14
26	A"	3213	2912	141.21
27	A"	3199	2899	38.27
28	A"	3170	2873	8.56
29	A"	3147	2852	3.11
30	A"	1615	1463	6.17
31	A"	1499	1359	0.22
32	A"	1437	1302	0.24
33	A"	1412	1280	0.10
34	A"	1332	1208	0.00
35	A"	1121	1016	0.37
36	A"	987	894	0.02
37	A"	842	764	0.30
38	A"	785	711	2.00
39	A"	283	257	44.74
40	A"	263	239	1.06
41	A"	128	116	0.00
42	A"	114	103	3.06

Atom	x (Å)	y (Å)	z (Å)
N1	2.519	0.431	0.000
C2	1.335	-0.411	0.000
C3	0.000	0.328	0.000
C4	-1.205	-0.608	0.000
C5	-2.538	0.132	0.000
H6	2.539	1.024	0.803
H7	2.539	1.024	-0.803
H8	1.388	-1.060	0.868
H9	1.388	-1.060	-0.868
H10	-0.046	0.978	-0.871
H11	-0.046	0.978	0.871
H12	-1.155	-1.258	0.869
H13	-1.155	-1.258	-0.869
H14	-3.372	-0.560	0.000
H15	-2.633	0.765	0.876
H16	-2.633	0.765	-0.876

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
N1		1.4535	2.5215	3.8666	5.0662	0.9984	0.9984	2.0635	2.0635	2.7639	2.7639	4.1360	4.1360	5.9738	5.2373	5.2373
C2	1.4535		1.5259	2.5476	3.9109	2.0385	2.0385	1.0848	1.0848	2.1438	2.1438	2.7696	2.7696	4.7090	4.2307	4.2307
C3	2.5215	1.5259		1.5255	2.5455	2.7526	2.7526	2.1458	2.1458	1.0878	1.0878	2.1452	2.1452	3.4866	2.8094	2.8094
C4	3.8666	2.5476	1.5255		1.5246	4.1625	4.1625	2.7711	2.7711	2.1484	2.1484	1.0863	1.0863	2.1671	2.1660	2.1660
C5	5.0662	3.9109	2.5455	1.5246		5.2170	5.2170	4.1934	4.1934	2.7719	2.7719	2.1447	2.1447	1.0837	1.0847	1.0847
H6	0.9984	2.0385	2.7526	4.1625	5.2170		1.6058	2.3823	2.9090	3.0801	2.5865	4.3424	4.6527	6.1719	5.1794	5.4442
H7	0.9984	2.0385	2.7526	4.1625	5.2170	1.6058		2.9090	2.3823	2.5865	3.0801	4.6527	4.3424	6.1719	5.4442	5.1794
H8	2.0635	1.0848	2.1458	2.7711	4.1934	2.3823	2.9090		1.7355	3.0384	2.4917	2.5501	3.0854	4.8634	4.4158	4.7475
H9	2.0635	1.0848	2.1458	2.7711	4.1934	2.9090	2.3823	1.7355		2.4917	3.0384	3.0854	2.5501	4.8634	4.7475	4.4158
H10	2.7639	2.1438	1.0878	2.1484	2.7719	3.0801	2.5865	3.0384	2.4917		1.7421	3.0420	2.4952	3.7661	3.1290	2.5960
H11	2.7639	2.1438	1.0878	2.1484	2.7719	2.5865	3.0801	2.4917	3.0384	1.7421		2.4952	3.0420	3.7661	2.5960	3.1290
H12	4.1360	2.7696	2.1452	1.0863	2.1447	4.3424	4.6527	2.5501	3.0854	3.0420	2.4952		1.7383	2.4810	2.5052	3.0530
H13	4.1360	2.7696	2.1452	1.0863	2.1447	4.6527	4.3424	3.0854	2.5501	2.4952	3.0420	1.7383		2.4810	3.0530	2.5052
H14	5.9738	4.7090	3.4866	2.1671	1.0837	6.1719	6.1719	4.8634	4.8634	3.7661	3.7661	2.4810	2.4810		1.7517	1.7517
H15	5.2373	4.2307	2.8094	2.1660	1.0847	5.1794	5.4442	4.4158	4.7475	3.1290	2.5960	2.5052	3.0530	1.7517		1.7516
H16	5.2373	4.2307	2.8094	2.1660	1.0847	5.4442	5.1794	4.7475	4.4158	2.5960	3.1290	3.0530	2.5052	1.7517	1.7516

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	115.603	N1	C2	H8	107.890
N1	C2	H9	107.890	C2	N1	H6	111.128
C2	N1	H7	111.128	C2	C3	C4	113.206
C2	C3	H10	109.057	C2	C3	H11	109.057
C3	C2	H8	109.398	C3	C2	H9	109.398
C3	C4	C5	113.142	C3	C4	H12	109.286
C3	C4	H13	109.286	C4	C3	H10	109.449
C4	C3	H11	109.449	C4	C5	H14	111.248
C4	C5	H15	111.101	C4	C5	H16	111.101
C5	C4	H12	109.309	C5	C4	H13	109.309
H6	N1	H7	107.059	H8	C2	H9	106.248
H10	C3	H11	106.395	H12	C4	H13	106.278
H14	C5	H15	107.767	H14	C5	H16	107.767
H15	C5	H16	107.692

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

using model chemistry: HF/Def2TZVPP

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	-0.389
2	C	0.097
3	C	-0.056
4	C	-0.036
5	C	-0.180
6	H	0.124
7	H	0.124
8	H	0.035
9	H	0.035
10	H	0.017
11	H	0.017
12	H	0.028
13	H	0.028
14	H	0.061
15	H	0.047
16	H	0.047

	x	y	z	Total
	-1.104	0.759	0.000	1.339
CHELPG
AIM
ESP

	x	y	z
x	9.451	0.232	0.000
y	0.232	7.825	0.000
z	0.000	0.000	7.457

<r²>	193.050
(<r²>)^1/2	13.894

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

using model chemistry: HF/Def2TZVPP

States and conformations

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