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	hartrees
Energy at 0K	-210.022775
Energy at 298.15K	-210.030318
HF Energy	-210.022775
Nuclear repulsion energy	154.467898

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3244	2954	45.03
2	A'	3204	2918	17.33
3	A'	3190	2905	10.43
4	A'	3164	2882	30.32
5	A'	2579	2348	22.00
6	A'	1607	1463	5.91
7	A'	1590	1447	1.32
8	A'	1577	1436	3.27
9	A'	1529	1393	1.49
10	A'	1503	1369	2.52
11	A'	1401	1276	4.86
12	A'	1198	1091	1.93
13	A'	1115	1015	0.10
14	A'	1004	914	4.41
15	A'	936	852	2.80
16	A'	576	524	1.29
17	A'	372	339	0.34
18	A'	182	166	8.44
19	A"	3257	2966	45.12
20	A"	3235	2946	28.08
21	A"	3215	2927	2.86
22	A"	1594	1451	6.82
23	A"	1424	1297	0.06
24	A"	1354	1233	0.01
25	A"	1219	1110	0.01
26	A"	934	850	0.05
27	A"	790	719	2.54
28	A"	425	387	1.70
29	A"	259	236	0.01
30	A"	105	96	5.32

Atom	x (Å)	y (Å)	z (Å)
N1	-2.598	0.368	0.000
C2	-1.467	0.492	0.000
C3	0.000	0.636	0.000
C4	0.720	-0.720	0.000
C5	2.237	-0.556	0.000
H6	0.276	1.218	0.878
H7	0.276	1.218	-0.878
H8	0.406	-1.289	0.876
H9	0.406	-1.289	-0.876
H10	2.728	-1.529	0.000
H11	2.577	-0.011	0.883
H12	2.577	-0.011	-0.883

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1370	2.6114	3.4915	4.9227	3.1226	3.1226	3.5406	3.5406	5.6532	5.2628	5.2628
C2	1.1370		1.4745	2.5006	3.8502	2.0828	2.0828	2.7291	2.7291	4.6564	4.1697	4.1697
C3	2.6114	1.4745		1.5348	2.5348	1.0894	1.0894	2.1527	2.1527	3.4820	2.7993	2.7993
C4	3.4915	2.5006	1.5348		1.5265	2.1735	2.1735	1.0902	1.0902	2.1645	2.1749	2.1749
C5	4.9227	3.8502	2.5348	1.5265		2.7865	2.7865	2.1582	2.1582	1.0897	1.0915	1.0915
H6	3.1226	2.0828	1.0894	2.1735	2.7865		1.7568	2.5100	3.0621	3.7851	2.6082	3.1472
H7	3.1226	2.0828	1.0894	2.1735	2.7865	1.7568		3.0621	2.5100	3.7851	3.1472	2.6082
H8	3.5406	2.7291	2.1527	1.0902	2.1582	2.5100	3.0621		1.7512	2.4927	2.5187	3.0719
H9	3.5406	2.7291	2.1527	1.0902	2.1582	3.0621	2.5100	1.7512		2.4927	3.0719	2.5187
H10	5.6532	4.6564	3.4820	2.1645	1.0897	3.7851	3.7851	2.4927	2.4927		1.7627	1.7627
H11	5.2628	4.1697	2.7993	2.1749	1.0915	2.6082	3.1472	2.5187	3.0719	1.7627		1.7659
H12	5.2628	4.1697	2.7993	2.1749	1.0915	3.1472	2.6082	3.0719	2.5187	1.7627	1.7659

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.353	C2	C3	C4	112.380
C2	C3	H6	107.704	C2	C3	H7	107.704
C3	C4	C5	111.787	C3	C4	H8	109.012
C3	C4	H9	109.012	C4	C3	H6	110.693
C4	C3	H7	110.693	C4	C5	H10	110.546
C4	C5	H11	111.261	C4	C5	H12	111.261
C5	C4	H8	110.015	C5	C4	H9	110.015
H6	C3	H7	107.471	H8	C4	H9	106.868
H10	C5	H11	107.823	H10	C5	H12	107.823
H11	C5	H12	107.981

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)

using model chemistry: HF/aug-cc-pVDZ

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	-0.294
2	C	-0.266
3	C	0.563
4	C	0.164
5	C	0.444
6	H	-0.049
7	H	-0.049
8	H	-0.161
9	H	-0.161
10	H	-0.061
11	H	-0.065
12	H	-0.065

	x	y	z	Total
	4.482	0.087	0.000	4.482
CHELPG
AIM
ESP

	x	y	z
x	9.678	-0.289	0.000
y	-0.289	6.710	0.000
z	0.000	0.000	6.287

<r²>	159.531
(<r²>)^1/2	12.631

All results from a given calculation for CH3CH2CH2CN (Butanenitrile)

using model chemistry: HF/aug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)