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	hartrees
Energy at 0K	-209.924687
Energy at 298.15K	-209.932253
HF Energy	-209.924687
Nuclear repulsion energy	153.965716

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3287	2958	64.18
2	A'	3240	2916	28.57
3	A'	3230	2906	17.30
4	A'	3195	2875	48.03
5	A'	2516	2265	21.17
6	A'	1660	1493	11.06
7	A'	1647	1482	4.66
8	A'	1635	1471	4.50
9	A'	1572	1415	5.91
10	A'	1532	1378	4.11
11	A'	1456	1310	0.10
12	A'	1227	1104	4.09
13	A'	1136	1022	0.17
14	A'	1020	918	9.27
15	A'	951	856	5.35
16	A'	583	524	2.74
17	A'	378	340	0.27
18	A'	188	169	6.48
19	A"	3305	2974	77.03
20	A"	3283	2954	31.81
21	A"	3263	2936	6.21
22	A"	1649	1484	11.39
23	A"	1448	1303	0.22
24	A"	1387	1248	0.04
25	A"	1260	1134	0.00
26	A"	972	874	0.43
27	A"	822	739	3.68
28	A"	441	397	0.03
29	A"	249	224	0.02
30	A"	105	94	5.09

Atom	x (Å)	y (Å)	z (Å)
N1	-2.614	0.381	0.000
C2	-1.467	0.496	0.000
C3	0.000	0.635	0.000
C4	0.721	-0.730	0.000
C5	2.246	-0.558	0.000
H6	0.287	1.209	0.873
H7	0.287	1.209	-0.873
H8	0.412	-1.297	0.871
H9	0.412	-1.297	-0.871
H10	2.739	-1.523	0.000
H11	2.580	-0.014	0.878
H12	2.580	-0.014	-0.878

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1529	2.6262	3.5145	4.9495	3.1404	3.1404	3.5675	3.5675	5.6811	5.2826	5.2826
C2	1.1529		1.4733	2.5076	3.8593	2.0844	2.0844	2.7391	2.7391	4.6652	4.1725	4.1725
C3	2.6262	1.4733		1.5438	2.5432	1.0832	1.0832	2.1588	2.1588	3.4871	2.8020	2.8020
C4	3.5145	2.5076	1.5438		1.5349	2.1703	2.1703	1.0837	1.0837	2.1684	2.1774	2.1774
C5	4.9495	3.8593	2.5432	1.5349		2.7789	2.7789	2.1602	2.1602	1.0837	1.0854	1.0854
H6	3.1404	2.0844	1.0832	2.1703	2.7789		1.7453	2.5090	3.0552	3.7735	2.5995	3.1340
H7	3.1404	2.0844	1.0832	2.1703	2.7789	1.7453		3.0552	2.5090	3.7735	3.1340	2.5995
H8	3.5675	2.7391	2.1588	1.0837	2.1602	2.5090	3.0552		1.7414	2.4946	2.5189	3.0664
H9	3.5675	2.7391	2.1588	1.0837	2.1602	3.0552	2.5090	1.7414		2.4946	3.0664	2.5189
H10	5.6811	4.6652	3.4871	2.1684	1.0837	3.7735	3.7735	2.4946	2.4946		1.7527	1.7527
H11	5.2826	4.1725	2.8020	2.1774	1.0854	2.5995	3.1340	2.5189	3.0664	1.7527		1.7560
H12	5.2826	4.1725	2.8020	2.1774	1.0854	3.1340	2.5995	3.0664	2.5189	1.7527	1.7560

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.658	C2	C3	C4	112.409
C2	C3	H6	108.281	C2	C3	H7	108.281
C3	C4	C5	111.392	C3	C4	H8	109.239
C3	C4	H9	109.239	C4	C3	H6	110.180
C4	C3	H7	110.180	C4	C5	H10	110.623
C4	C5	H11	111.240	C4	C5	H12	111.240
C5	C4	H8	109.967	C5	C4	H9	109.967
H6	C3	H7	107.351	H8	C4	H9	106.927
H10	C5	H11	107.804	H10	C5	H12	107.804
H11	C5	H12	107.982

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)

using model chemistry: HF/LANL2DZ

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	-0.077
2	C	-0.117
3	C	-0.312
4	C	-0.252
5	C	-0.550
6	H	0.211
7	H	0.211
8	H	0.177
9	H	0.177
10	H	0.192
11	H	0.170
12	H	0.170

	x	y	z	Total
	4.458	0.098	0.000	4.459
CHELPG
AIM
ESP

	x	y	z
x	8.368	-0.155	0.000
y	-0.155	5.341	0.000
z	0.000	0.000	5.065

<r²>	160.767
(<r²>)^1/2	12.679

All results from a given calculation for CH3CH2CH2CN (Butanenitrile)

using model chemistry: HF/LANL2DZ

States and conformations

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)