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	hartrees
Energy at 0K	-209.346108
Energy at 298.15K	-209.353491
HF Energy	-208.826465
Nuclear repulsion energy	152.280481

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3095	2974	25.57
2	A'	3047	2929	18.49
3	A'	3037	2919	0.85
4	A'	3024	2906	15.74
5	A'	2288	2199	0.04
6	A'	1580	1519	6.30
7	A'	1569	1507	2.47
8	A'	1552	1492	3.68
9	A'	1479	1421	3.97
10	A'	1418	1363	1.83
11	A'	1362	1309	0.34
12	A'	1138	1094	4.65
13	A'	1019	979	0.01
14	A'	931	895	2.51
15	A'	877	843	2.54
16	A'	548	526	1.47
17	A'	360	346	0.10
18	A'	182	175	4.21
19	A"	3101	2980	42.48
20	A"	3079	2959	1.37
21	A"	3067	2947	0.77
22	A"	1578	1517	8.09
23	A"	1377	1323	0.02
24	A"	1321	1270	0.00
25	A"	1188	1141	0.09
26	A"	921	885	0.35
27	A"	763	734	4.03
28	A"	431	414	0.00
29	A"	243	234	0.02
30	A"	104	100	3.27

Atom	x (Å)	y (Å)	z (Å)
N1	-2.641	0.377	0.000
C2	-1.473	0.501	0.000
C3	0.000	0.643	0.000
C4	0.724	-0.742	0.000
C5	2.267	-0.556	0.000
H6	0.304	1.216	0.889
H7	0.304	1.216	-0.889
H8	0.411	-1.309	0.888
H9	0.411	-1.309	-0.888
H10	2.773	-1.532	0.000
H11	2.587	0.001	0.893
H12	2.587	0.001	-0.893

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1737	2.6539	3.5456	4.9955	3.1885	3.1885	3.5982	3.5982	5.7398	5.3170	5.3170
C2	1.1737		1.4802	2.5241	3.8867	2.1126	2.1126	2.7597	2.7597	4.7072	4.1877	4.1877
C3	2.6539	1.4802		1.5621	2.5644	1.1009	1.1009	2.1835	2.1835	3.5236	2.8113	2.8113
C4	3.5456	2.5241	1.5621		1.5541	2.1907	2.1907	1.0995	1.0995	2.1957	2.1958	2.1958
C5	4.9955	3.8867	2.5644	1.5541		2.7898	2.7898	2.1907	2.1907	1.0990	1.1001	1.1001
H6	3.1885	2.1126	1.1009	2.1907	2.7898		1.7781	2.5276	3.0899	3.7992	2.5862	3.1405
H7	3.1885	2.1126	1.1009	2.1907	2.7898	1.7781		3.0899	2.5276	3.7992	3.1405	2.5862
H8	3.5982	2.7597	2.1835	1.0995	2.1907	2.5276	3.0899		1.7766	2.5325	2.5402	3.1023
H9	3.5982	2.7597	2.1835	1.0995	2.1907	3.0899	2.5276	1.7766		2.5325	3.1023	2.5402
H10	5.7398	4.7072	3.5236	2.1957	1.0990	3.7992	3.7992	2.5325	2.5325		1.7837	1.7837
H11	5.3170	4.1877	2.8113	2.1958	1.1001	2.5862	3.1405	2.5402	3.1023	1.7837		1.7852
H12	5.3170	4.1877	2.8113	2.1958	1.1001	3.1405	2.5862	3.1023	2.5402	1.7837	1.7852

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.483	C2	C3	C4	112.096
C2	C3	H6	108.978	C2	C3	H7	108.978
C3	C4	C5	110.755	C3	C4	H8	109.007
C3	C4	H9	109.007	C4	C3	H6	109.481
C4	C3	H7	109.481	C4	C5	H10	110.535
C4	C5	H11	110.475	C4	C5	H12	110.475
C5	C4	H8	110.111	C5	C4	H9	110.111
H6	C3	H7	107.725	H8	C4	H9	107.786
H10	C5	H11	108.413	H10	C5	H12	108.413
H11	C5	H12	108.459

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)

using model chemistry: QCISD/3-21G*

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 CH3CH2CH2CN (Butanenitrile)

using model chemistry: QCISD/3-21G*

States and conformations

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)