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	hartrees
Energy at 0K	-208.831149
Energy at 298.15K	-208.838832
HF Energy	-208.831149
Nuclear repulsion energy	154.577434

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3265	2956	31.70
2	A'	3229	2924	17.57
3	A'	3221	2917	0.01
4	A'	3197	2895	21.19
5	A'	2587	2343	7.38
6	A'	1673	1515	7.93
7	A'	1660	1503	3.61
8	A'	1641	1486	5.44
9	A'	1580	1431	5.77
10	A'	1516	1373	3.12
11	A'	1463	1325	0.98
12	A'	1221	1106	7.38
13	A'	1075	974	0.15
14	A'	993	899	5.81
15	A'	945	856	3.02
16	A'	614	556	2.26
17	A'	387	351	0.36
18	A'	199	181	5.45
19	A"	3282	2972	36.94
20	A"	3257	2949	5.89
21	A"	3243	2937	5.12
22	A"	1673	1515	10.38
23	A"	1471	1332	0.02
24	A"	1412	1279	0.00
25	A"	1271	1151	0.21
26	A"	982	889	0.33
27	A"	818	741	5.36
28	A"	493	446	0.03
29	A"	256	232	0.02
30	A"	108	98	4.14

Atom	x (Å)	y (Å)	z (Å)
N1	-2.589	0.398	0.000
C2	-1.455	0.508	0.000
C3	0.000	0.638	0.000
C4	0.704	-0.741	0.000
C5	2.233	-0.573	0.000
H6	0.299	1.203	0.876
H7	0.299	1.203	-0.876
H8	0.392	-1.298	0.875
H9	0.392	-1.298	-0.875
H10	2.723	-1.539	0.000
H11	2.561	-0.028	0.879
H12	2.561	-0.028	-0.879

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1395	2.5998	3.4837	4.9188	3.1233	3.1233	3.5389	3.5389	5.6535	5.2413	5.2413
C2	1.1395		1.4604	2.4935	3.8431	2.0797	2.0797	2.7270	2.7270	4.6520	4.1453	4.1453
C3	2.5998	1.4604		1.5480	2.5405	1.0842	1.0842	2.1604	2.1604	3.4862	2.7883	2.7883
C4	3.4837	2.4935	1.5480		1.5390	2.1697	2.1697	1.0831	1.0831	2.1712	2.1746	2.1746
C5	4.9188	3.8431	2.5405	1.5390		2.7677	2.7677	2.1642	2.1642	1.0835	1.0847	1.0847
H6	3.1233	2.0797	1.0842	2.1697	2.7677		1.7518	2.5025	3.0540	3.7628	2.5748	3.1162
H7	3.1233	2.0797	1.0842	2.1697	2.7677	1.7518		3.0540	2.5025	3.7628	3.1162	2.5748
H8	3.5389	2.7270	2.1604	1.0831	2.1642	2.5025	3.0540		1.7494	2.5013	2.5133	3.0649
H9	3.5389	2.7270	2.1604	1.0831	2.1642	3.0540	2.5025	1.7494		2.5013	3.0649	2.5133
H10	5.6535	4.6520	3.4862	2.1712	1.0835	3.7628	3.7628	2.5013	2.5013		1.7557	1.7557
H11	5.2413	4.1453	2.7883	2.1746	1.0847	2.5748	3.1162	2.5133	3.0649	1.7557		1.7589
H12	5.2413	4.1453	2.7883	2.1746	1.0847	3.1162	2.5748	3.0649	2.5133	1.7557	1.7589

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.545	C2	C3	C4	111.935
C2	C3	H6	108.737	C2	C3	H7	108.737
C3	C4	C5	110.767	C3	C4	H8	109.114
C3	C4	H9	109.114	C4	C3	H6	109.776
C4	C3	H7	109.776	C4	C5	H10	110.566
C4	C5	H11	110.771	C4	C5	H12	110.771
C5	C4	H8	110.031	C5	C4	H9	110.031
H6	C3	H7	107.778	H8	C4	H9	107.720
H10	C5	H11	108.146	H10	C5	H12	108.146
H11	C5	H12	108.343

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)

using model chemistry: HF/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	-0.516
2	C	0.339
3	C	-0.452
4	C	-0.416
5	C	-0.592
6	H	0.270
7	H	0.270
8	H	0.234
9	H	0.234
10	H	0.217
11	H	0.206
12	H	0.206

	x	y	z	Total
	4.104	0.051	0.000	4.104
CHELPG
AIM
ESP

	x	y	z
x	7.822	-0.204	0.000
y	-0.204	5.055	0.000
z	0.000	0.000	4.825

<r²>	158.929
(<r²>)^1/2	12.607

All results from a given calculation for CH3CH2CH2CN (Butanenitrile)

using model chemistry: HF/3-21G

States and conformations

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)