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	hartrees
Energy at 0K	-212.683842
Energy at 298.15K	-212.696570
Nuclear repulsion energy	184.251210

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3627	3401	0.07
2	A'	3171	2974	46.86
3	A'	3103	2910	49.57
4	A'	3096	2904	41.84
5	A'	3082	2891	31.70
6	A'	3070	2879	20.14
7	A'	1785	1674	30.48
8	A'	1607	1507	5.20
9	A'	1595	1496	0.75
10	A'	1588	1490	0.67
11	A'	1582	1483	0.50
12	A'	1515	1421	3.00
13	A'	1477	1385	5.06
14	A'	1462	1371	2.28
15	A'	1375	1290	1.46
16	A'	1194	1120	7.91
17	A'	1138	1067	13.69
18	A'	1111	1042	2.87
19	A'	1042	977	16.60
20	A'	949	890	6.62
21	A'	729	683	343.81
22	A'	446	419	9.91
23	A'	408	383	0.52
24	A'	190	178	2.59
25	A"	3739	3506	0.47
26	A"	3169	2972	80.59
27	A"	3149	2954	57.35
28	A"	3120	2926	15.87
29	A"	3098	2905	1.79
30	A"	1595	1496	6.99
31	A"	1443	1354	0.23
32	A"	1394	1308	0.15
33	A"	1379	1293	0.31
34	A"	1314	1233	0.11
35	A"	1093	1025	0.03
36	A"	972	911	0.12
37	A"	829	778	0.50
38	A"	766	719	2.80
39	A"	281	264	60.46
40	A"	250	235	0.12
41	A"	124	116	0.21
42	A"	109	102	3.15

Atom	x (Å)	y (Å)	z (Å)
N1	2.550	0.385	0.000
C2	1.335	-0.442	0.000
C3	0.000	0.334	0.000
C4	-1.236	-0.587	0.000
C5	-2.566	0.189	0.000
H6	2.680	0.937	0.835
H7	2.680	0.937	-0.835
H8	1.376	-1.096	0.878
H9	1.376	-1.096	-0.878
H10	-0.032	0.991	-0.881
H11	-0.032	0.991	0.881
H12	-1.194	-1.244	0.879
H13	-1.194	-1.244	-0.879
H14	-3.423	-0.492	0.000
H15	-2.643	0.829	0.886
H16	-2.643	0.829	-0.886

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
N1		1.4698	2.5504	3.9084	5.1197	1.0093	1.0093	2.0841	2.0841	2.7947	2.7947	4.1768	4.1768	6.0371	5.2866	5.2866
C2	1.4698		1.5440	2.5744	3.9515	2.0994	2.0994	1.0959	1.0959	2.1673	2.1673	2.7951	2.7951	4.7582	4.2688	4.2688
C3	2.5504	1.5440		1.5413	2.5701	2.8712	2.8712	2.1705	2.1705	1.0994	1.0994	2.1655	2.1655	3.5214	2.8310	2.8310
C4	3.9084	2.5744	1.5413		1.5403	4.2839	4.2839	2.8020	2.8020	2.1713	2.1713	1.0982	1.0982	2.1896	2.1844	2.1844
C5	5.1197	3.9515	2.5701	1.5403		5.3646	5.3646	4.2384	4.2384	2.8001	2.8001	2.1697	2.1697	1.0946	1.0956	1.0956
H6	1.0093	2.0994	2.8712	4.2839	5.3646		1.6705	2.4156	2.9611	3.2102	2.7132	4.4460	4.7650	6.3236	5.3244	5.5954
H7	1.0093	2.0994	2.8712	4.2839	5.3646	1.6705		2.9611	2.4156	2.7132	3.2102	4.7650	4.4460	6.3236	5.5954	5.3244
H8	2.0841	1.0959	2.1705	2.8020	4.2384	2.4156	2.9611		1.7559	3.0715	2.5178	2.5747	3.1172	4.9162	4.4566	4.7929
H9	2.0841	1.0959	2.1705	2.8020	4.2384	2.9611	2.4156	1.7559		2.5178	3.0715	3.1172	2.5747	4.9162	4.7929	4.4566
H10	2.7947	2.1673	1.0994	2.1713	2.8001	3.2102	2.7132	3.0715	2.5178		1.7623	3.0730	2.5188	3.8045	3.1566	2.6159
H11	2.7947	2.1673	1.0994	2.1713	2.8001	2.7132	3.2102	2.5178	3.0715	1.7623		2.5188	3.0730	3.8045	2.6159	3.1566
H12	4.1768	2.7951	2.1655	1.0982	2.1697	4.4460	4.7650	2.5747	3.1172	3.0730	2.5188		1.7585	2.5111	2.5291	3.0840
H13	4.1768	2.7951	2.1655	1.0982	2.1697	4.7650	4.4460	3.1172	2.5747	2.5188	3.0730	1.7585		2.5111	3.0840	2.5291
H14	6.0371	4.7582	3.5214	2.1896	1.0946	6.3236	6.3236	4.9162	4.9162	3.8045	3.8045	2.5111	2.5111		1.7716	1.7716
H15	5.2866	4.2688	2.8310	2.1844	1.0956	5.3244	5.5954	4.4566	4.7929	3.1566	2.6159	2.5291	3.0840	1.7716		1.7711
H16	5.2866	4.2688	2.8310	2.1844	1.0956	5.5954	5.3244	4.7929	4.4566	2.6159	3.1566	3.0840	2.5291	1.7716	1.7711

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	115.591	N1	C2	H8	107.748
N1	C2	H9	107.748	C2	N1	H6	114.459
C2	N1	H7	114.459	C2	C3	C4	113.113
C2	C3	H10	108.992	C2	C3	H11	108.992
C3	C2	H8	109.442	C3	C2	H9	109.442
C3	C4	C5	113.032	C3	C4	H12	109.107
C3	C4	H13	109.107	C4	C3	H10	109.489
C4	C3	H11	109.489	C4	C5	H14	111.278
C4	C5	H15	110.804	C4	C5	H16	110.804
C5	C4	H12	109.495	C5	C4	H13	109.495
H6	N1	H7	111.696	H8	C2	H9	106.477
H10	C3	H11	106.552	H12	C4	H13	106.388
H14	C5	H15	107.978	H14	C5	H16	107.978
H15	C5	H16	107.864

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

using model chemistry: CISD/6-31G

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

using model chemistry: CISD/6-31G

States and conformations

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