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	hartrees
Energy at 0K	-211.392606
Energy at 298.15K	-211.399879
HF Energy	-211.392606
Nuclear repulsion energy	153.604510

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3124	3001	27.20
2	A'	3061	2941	25.62
3	A'	3045	2926	3.50
4	A'	3043	2924	17.44
5	A'	2369	2276	9.60
6	A'	1523	1463	4.73
7	A'	1508	1449	1.26
8	A'	1482	1424	2.65
9	A'	1433	1376	1.32
10	A'	1394	1339	2.98
11	A'	1310	1258	2.87
12	A'	1117	1073	3.25
13	A'	1047	1006	0.25
14	A'	960	922	1.45
15	A'	883	848	1.83
16	A'	530	510	1.02
17	A'	349	335	0.08
18	A'	167	160	6.11
19	A"	3118	2996	52.45
20	A"	3097	2976	0.23
21	A"	3079	2959	0.47
22	A"	1515	1456	7.07
23	A"	1332	1280	0.02
24	A"	1265	1215	0.03
25	A"	1133	1089	0.25
26	A"	880	845	0.14
27	A"	749	720	4.00
28	A"	392	377	0.55
29	A"	251	241	0.01
30	A"	100	96	4.17

Atom	x (Å)	y (Å)	z (Å)
N1	-2.616	0.393	0.000
C2	-1.460	0.507	0.000
C3	0.000	0.632	0.000
C4	0.720	-0.732	0.000
C5	2.242	-0.571	0.000
H6	0.294	1.217	0.880
H7	0.294	1.217	-0.880
H8	0.401	-1.303	0.878
H9	0.401	-1.303	-0.878
H10	2.736	-1.547	0.000
H11	2.586	-0.024	0.885
H12	2.586	-0.024	-0.885

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1608	2.6266	3.5207	4.9527	3.1497	3.1497	3.5703	3.5703	5.6926	5.2924	5.2924
C2	1.1608		1.4658	2.5080	3.8563	2.0876	2.0876	2.7405	2.7405	4.6721	4.1755	4.1755
C3	2.6266	1.4658		1.5428	2.5447	1.0968	1.0968	2.1629	2.1629	3.4980	2.8105	2.8105
C4	3.5207	2.5080	1.5428		1.5304	2.1808	2.1808	1.0954	1.0954	2.1743	2.1826	2.1826
C5	4.9527	3.8563	2.5447	1.5304		2.7870	2.7870	2.1678	2.1678	1.0939	1.0957	1.0957
H6	3.1497	2.0876	1.0968	2.1808	2.7870		1.7598	2.5229	3.0751	3.7920	2.6059	3.1474
H7	3.1497	2.0876	1.0968	2.1808	2.7870	1.7598		3.0751	2.5229	3.7920	3.1474	2.6059
H8	3.5703	2.7405	2.1629	1.0954	2.1678	2.5229	3.0751		1.7564	2.5071	2.5320	3.0855
H9	3.5703	2.7405	2.1629	1.0954	2.1678	3.0751	2.5229	1.7564		2.5071	3.0855	2.5320
H10	5.6926	4.6721	3.4980	2.1743	1.0939	3.7920	3.7920	2.5071	2.5071		1.7681	1.7681
H11	5.2924	4.1755	2.8105	2.1826	1.0957	2.6059	3.1474	2.5320	3.0855	1.7681		1.7701
H12	5.2924	4.1755	2.8105	2.1826	1.0957	3.1474	2.6059	3.0855	2.5320	1.7681	1.7701

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.306	C2	C3	C4	112.919
C2	C3	H6	108.236	C2	C3	H7	108.236
C3	C4	C5	111.796	C3	C4	H8	108.958
C3	C4	H9	108.958	C4	C3	H6	110.269
C4	C3	H7	110.269	C4	C5	H10	110.795
C4	C5	H11	111.352	C4	C5	H12	111.352
C5	C4	H8	110.195	C5	C4	H9	110.195
H6	C3	H7	106.686	H8	C4	H9	106.586
H10	C5	H11	107.707	H10	C5	H12	107.707
H11	C5	H12	107.757

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)

using model chemistry: B3LYP/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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Number	Element	Mulliken
1	N	-0.474
2	C	0.327
3	C	-0.234
4	C	-0.183
5	C	-0.321
6	H	0.151
7	H	0.151
8	H	0.123
9	H	0.123
10	H	0.116
11	H	0.110
12	H	0.110

	x	y	z	Total
	4.064	0.040	0.000	4.064
CHELPG
AIM
ESP

	x	y	z
x	8.967	-0.283	0.000
y	-0.283	5.702	0.000
z	0.000	0.000	5.383

<r²>	160.165
(<r²>)^1/2	12.656

All results from a given calculation for CH3CH2CH2CN (Butanenitrile)

using model chemistry: B3LYP/6-31G**

States and conformations

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)