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	hartrees
Energy at 0K	-36.696457
Energy at 298.15K	-36.703600
HF Energy	-36.696457
Nuclear repulsion energy	83.170121

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3116	3009	46.88
2	A'	3065	2960	36.43
3	A'	3058	2953	0.42
4	A'	3041	2936	28.46
5	A'	2343	2263	16.70
6	A'	1507	1456	8.49
7	A'	1492	1441	1.32
8	A'	1472	1422	4.18
9	A'	1418	1369	2.27
10	A'	1379	1332	2.85
11	A'	1288	1244	3.06
12	A'	1105	1067	3.96
13	A'	1040	1004	0.17
14	A'	945	913	2.77
15	A'	870	841	3.02
16	A'	515	497	2.00
17	A'	339	328	0.03
18	A'	162	156	5.12
19	A"	3125	3018	89.06
20	A"	3105	2999	4.71
21	A"	3089	2983	1.41
22	A"	1501	1449	9.72
23	A"	1318	1273	0.10
24	A"	1249	1206	0.02
25	A"	1108	1070	0.09
26	A"	853	823	0.35
27	A"	727	702	5.83
28	A"	370	358	0.00
29	A"	241	233	0.00
30	A"	96	92	4.20

Atom	x (Å)	y (Å)	z (Å)
N1	-2.654	0.354	0.000
C2	-1.482	0.488	0.000
C3	0.000	0.638	0.000
C4	0.738	-0.732	0.000
C5	2.272	-0.536	0.000
H6	0.280	1.230	0.889
H7	0.280	1.230	-0.889
H8	0.426	-1.310	0.887
H9	0.426	-1.310	-0.887
H10	2.789	-1.510	0.000
H11	2.604	0.023	0.893
H12	2.604	0.023	-0.893

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1793	2.6688	3.5608	5.0054	3.1877	3.1877	3.6103	3.6103	5.7532	5.3435	5.3435
C2	1.1793		1.4895	2.5326	3.8911	2.1080	2.1080	2.7668	2.7668	4.7154	4.2085	4.2085
C3	2.6688	1.4895		1.5561	2.5576	1.1037	1.1037	2.1820	2.1820	3.5208	2.8211	2.8211
C4	3.5608	2.5326	1.5561		1.5469	2.2018	2.2018	1.1033	1.1033	2.1943	2.2029	2.2029
C5	5.0054	3.8911	2.5576	1.5469		2.8068	2.8068	2.1896	2.1896	1.1030	1.1050	1.1050
H6	3.1877	2.1080	1.1037	2.2018	2.8068		1.7776	2.5436	3.1019	3.8205	2.6191	3.1678
H7	3.1877	2.1080	1.1037	2.2018	2.8068	1.7776		3.1019	2.5436	3.8205	3.1678	2.6191
H8	3.6103	2.7668	2.1820	1.1033	2.1896	2.5436	3.1019		1.7734	2.5325	2.5542	3.1131
H9	3.6103	2.7668	2.1820	1.1033	2.1896	3.1019	2.5436	1.7734		2.5325	3.1131	2.5542
H10	5.7532	4.7154	3.5208	2.1943	1.1030	3.8205	3.8205	2.5325	2.5325		1.7843	1.7843
H11	5.3435	4.2085	2.8211	2.2029	1.1050	2.6191	3.1678	2.5542	3.1131	1.7843		1.7864
H12	5.3435	4.2085	2.8211	2.2029	1.1050	3.1678	2.6191	3.1131	2.5542	1.7843	1.7864

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.274	C2	C3	C4	112.500
C2	C3	H6	107.832	C2	C3	H7	107.832
C3	C4	C5	111.025	C3	C4	H8	109.082
C3	C4	H9	109.082	C4	C3	H6	110.599
C4	C3	H7	110.599	C4	C5	H10	110.688
C4	C5	H11	111.244	C4	C5	H12	111.244
C5	C4	H8	110.298	C5	C4	H9	110.298
H6	C3	H7	107.279	H8	C4	H9	106.955
H10	C5	H11	107.825	H10	C5	H12	107.825
H11	C5	H12	107.863

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)

using model chemistry: B3LYP/CEP-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	0.374
2	C	-0.583
3	C	-0.226
4	C	-0.243
5	C	-0.410
6	H	0.165
7	H	0.165
8	H	0.150
9	H	0.150
10	H	0.192
11	H	0.134
12	H	0.134

	x	y	z	Total
	4.260	0.095	0.000	4.261
CHELPG
AIM
ESP

	x	y	z
x	9.433	-0.321	0.000
y	-0.321	5.789	0.000
z	0.000	0.000	5.305

<r²>	129.969
(<r²>)^1/2	11.400

All results from a given calculation for CH3CH2CH2CN (Butanenitrile)

using model chemistry: B3LYP/CEP-31G*

States and conformations

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)