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	hartrees
Energy at 0K	-210.125031
Energy at 298.15K	-210.132377
HF Energy	-210.125031
Nuclear repulsion energy	152.145289

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3040	3023	28.67
2	A'	2992	2976	19.14
3	A'	2973	2957	18.83
4	A'	2969	2953	2.26
5	A'	2246	2234	2.69
6	A'	1536	1527	6.34
7	A'	1520	1511	2.71
8	A'	1496	1488	4.17
9	A'	1430	1422	3.06
10	A'	1355	1347	3.42
11	A'	1310	1303	0.34
12	A'	1099	1093	6.66
13	A'	986	980	0.53
14	A'	919	914	0.94
15	A'	860	855	2.87
16	A'	553	550	1.89
17	A'	353	351	0.03
18	A'	180	179	3.62
19	A"	3045	3029	48.24
20	A"	3018	3001	0.61
21	A"	2997	2980	1.41
22	A"	1533	1525	8.79
23	A"	1333	1325	0.01
24	A"	1276	1269	0.00
25	A"	1141	1135	0.33
26	A"	889	884	0.50
27	A"	749	745	5.41
28	A"	445	443	0.09
29	A"	245	244	0.02
30	A"	101	101	3.07

Atom	x (Å)	y (Å)	z (Å)
N1	-2.636	0.411	0.000
C2	-1.464	0.522	0.000
C3	0.000	0.641	0.000
C4	0.717	-0.754	0.000
C5	2.261	-0.583	0.000
H6	0.314	1.215	0.891
H7	0.314	1.215	-0.891
H8	0.397	-1.319	0.891
H9	0.397	-1.319	-0.891
H10	2.758	-1.567	0.000
H11	2.593	-0.029	0.895
H12	2.593	-0.029	-0.895

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1766	2.6459	3.5496	4.9972	3.1846	3.1846	3.6034	3.6034	5.7452	5.3235	5.3235
C2	1.1766		1.4693	2.5269	3.8862	2.1065	2.1065	2.7652	2.7652	4.7108	4.1917	4.1917
C3	2.6459	1.4693		1.5683	2.5716	1.1054	1.1054	2.1896	2.1896	3.5332	2.8241	2.8241
C4	3.5496	2.5269	1.5683		1.5535	2.1984	2.1984	1.1027	1.1027	2.1970	2.2012	2.2012
C5	4.9972	3.8862	2.5716	1.5535		2.7967	2.7967	2.1936	2.1936	1.1022	1.1035	1.1035
H6	3.1846	2.1065	1.1054	2.1984	2.7967		1.7818	2.5362	3.0993	3.8093	2.5972	3.1517
H7	3.1846	2.1065	1.1054	2.1984	2.7967	1.7818		3.0993	2.5362	3.8093	3.1517	2.5972
H8	3.6034	2.7652	2.1896	1.1027	2.1936	2.5362	3.0993		1.7811	2.5357	2.5476	3.1108
H9	3.6034	2.7652	2.1896	1.1027	2.1936	3.0993	2.5362	1.7811		2.5357	3.1108	2.5476
H10	5.7452	4.7108	3.5332	2.1970	1.1022	3.8093	3.8093	2.5357	2.5357		1.7871	1.7871
H11	5.3235	4.1917	2.8241	2.2012	1.1035	2.5972	3.1517	2.5476	3.1108	1.7871		1.7892
H12	5.3235	4.1917	2.8241	2.2012	1.1035	3.1517	2.5972	3.1108	2.5476	1.7871	1.7892

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.284	C2	C3	C4	112.544
C2	C3	H6	108.983	C2	C3	H7	108.983
C3	C4	C5	110.922	C3	C4	H8	108.871
C3	C4	H9	108.871	C4	C3	H6	109.399
C4	C3	H7	109.399	C4	C5	H10	110.483
C4	C5	H11	110.742	C4	C5	H12	110.742
C5	C4	H8	110.186	C5	C4	H9	110.186
H6	C3	H7	107.396	H8	C4	H9	107.729
H10	C5	H11	108.228	H10	C5	H12	108.228
H11	C5	H12	108.327

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)

using model chemistry: BLYP/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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Number	Element	Mulliken
1	N	-0.470
2	C	0.340
3	C	-0.414
4	C	-0.338
5	C	-0.521
6	H	0.230
7	H	0.230
8	H	0.197
9	H	0.197
10	H	0.187
11	H	0.181
12	H	0.181

	x	y	z	Total
	3.733	-0.000	0.000	3.733
CHELPG
AIM
ESP

	x	y	z
x	8.588	-0.319	0.000
y	-0.319	5.332	0.000
z	0.000	0.000	5.024

<r²>	162.438
(<r²>)^1/2	12.745

All results from a given calculation for CH3CH2CH2CN (Butanenitrile)

using model chemistry: BLYP/3-21G

States and conformations

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)