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	hartrees
Energy at 0K	-211.392609
Energy at 298.15K	-211.399870
HF Energy	-211.392609
Nuclear repulsion energy	153.614140

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3124	3001	27.14
2	A'	3061	2941	25.48
3	A'	3045	2926	4.76
4	A'	3043	2923	16.34
5	A'	2369	2276	9.68
6	A'	1522	1463	4.80
7	A'	1507	1448	1.22
8	A'	1482	1424	2.58
9	A'	1431	1375	1.34
10	A'	1395	1340	3.03
11	A'	1311	1259	2.84
12	A'	1116	1072	3.31
13	A'	1048	1007	0.26
14	A'	960	923	1.43
15	A'	882	847	1.87
16	A'	531	510	0.99
17	A'	348	334	0.09
18	A'	167	160	6.09
19	A"	3118	2996	52.43
20	A"	3097	2975	0.21
21	A"	3079	2958	0.53
22	A"	1514	1455	7.09
23	A"	1332	1280	0.02
24	A"	1265	1215	0.03
25	A"	1133	1089	0.25
26	A"	879	844	0.14
27	A"	748	719	4.01
28	A"	392	377	0.55
29	A"	244	235	0.01
30	A"	100	96	4.15

Atom	x (Å)	y (Å)	z (Å)
N1	-2.615	0.392	0.000
C2	-1.460	0.508	0.000
C3	0.000	0.633	0.000
C4	0.720	-0.732	0.000
C5	2.242	-0.572	0.000
H6	0.296	1.218	0.880
H7	0.296	1.218	-0.880
H8	0.399	-1.303	0.878
H9	0.399	-1.303	-0.878
H10	2.735	-1.549	0.000
H11	2.586	-0.026	0.885
H12	2.586	-0.026	-0.885

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1609	2.6261	3.5192	4.9515	3.1508	3.1508	3.5676	3.5676	5.6910	5.2919	5.2919
C2	1.1609		1.4652	2.5078	3.8561	2.0879	2.0879	2.7398	2.7398	4.6720	4.1755	4.1755
C3	2.6261	1.4652		1.5432	2.5453	1.0969	1.0969	2.1629	2.1629	3.4986	2.8112	2.8112
C4	3.5192	2.5078	1.5432		1.5301	2.1807	2.1807	1.0954	1.0954	2.1743	2.1824	2.1824
C5	4.9515	3.8561	2.5453	1.5301		2.7869	2.7869	2.1679	2.1679	1.0938	1.0956	1.0956
H6	3.1508	2.0879	1.0969	2.1807	2.7869		1.7593	2.5229	3.0748	3.7919	2.6059	3.1471
H7	3.1508	2.0879	1.0969	2.1807	2.7869	1.7593		3.0748	2.5229	3.7919	3.1471	2.6059
H8	3.5676	2.7398	2.1629	1.0954	2.1679	2.5229	3.0748		1.7560	2.5075	2.5323	3.0855
H9	3.5676	2.7398	2.1629	1.0954	2.1679	3.0748	2.5229	1.7560		2.5075	3.0855	2.5323
H10	5.6910	4.6720	3.4986	2.1743	1.0938	3.7919	3.7919	2.5075	2.5075		1.7678	1.7678
H11	5.2919	4.1755	2.8112	2.1824	1.0956	2.6059	3.1471	2.5323	3.0855	1.7678		1.7697
H12	5.2919	4.1755	2.8112	2.1824	1.0956	3.1471	2.6059	3.0855	2.5323	1.7678	1.7697

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.153	C2	C3	C4	112.915
C2	C3	H6	108.301	C2	C3	H7	108.301
C3	C4	C5	111.831	C3	C4	H8	108.931
C3	C4	H9	108.931	C4	C3	H6	110.233
C4	C3	H7	110.233	C4	C5	H10	110.824
C4	C5	H11	111.361	C4	C5	H12	111.361
C5	C4	H8	110.218	C5	C4	H9	110.218
H6	C3	H7	106.632	H8	C4	H9	106.558
H10	C5	H11	107.694	H10	C5	H12	107.694
H11	C5	H12	107.735

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)

using model chemistry: B3LYPultrafine/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	0.042	0.000	4.064
CHELPG
AIM
ESP

	x	y	z
x	8.968	-0.280	0.000
y	-0.280	5.703	0.000
z	0.000	0.000	5.382

<r²>	160.124
(<r²>)^1/2	12.654

All results from a given calculation for CH3CH2CH2CN (Butanenitrile)

using model chemistry: B3LYPultrafine/6-31G**

States and conformations

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)