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	hartrees
Energy at 0K	-211.195430
Energy at 298.15K	-211.202732
HF Energy	-211.195430
Nuclear repulsion energy	154.779424

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3128	3008	21.20
2	A'	3065	2947	19.38
3	A'	3052	2934	0.40
4	A'	3044	2927	18.06
5	A'	2378	2286	16.45
6	A'	1501	1443	9.51
7	A'	1486	1429	1.38
8	A'	1460	1404	4.05
9	A'	1412	1358	3.24
10	A'	1385	1331	2.40
11	A'	1299	1249	1.37
12	A'	1120	1077	2.94
13	A'	1068	1027	0.30
14	A'	976	939	1.47
15	A'	889	854	1.98
16	A'	541	521	0.80
17	A'	349	335	0.06
18	A'	166	160	6.66
19	A"	3122	3002	36.80
20	A"	3102	2983	0.24
21	A"	3084	2965	0.07
22	A"	1493	1436	8.79
23	A"	1326	1275	0.01
24	A"	1257	1209	0.01
25	A"	1126	1082	0.15
26	A"	871	838	0.16
27	A"	741	712	4.43
28	A"	394	379	0.55
29	A"	247	238	0.01
30	A"	98	94	4.78

Atom	x (Å)	y (Å)	z (Å)
N1	-2.592	0.387	0.000
C2	-1.448	0.501	0.000
C3	0.000	0.626	0.000
C4	0.714	-0.727	0.000
C5	2.223	-0.562	0.000
H6	0.292	1.210	0.878
H7	0.292	1.210	-0.878
H8	0.394	-1.297	0.875
H9	0.394	-1.297	-0.875
H10	2.721	-1.533	0.000
H11	2.562	-0.015	0.882
H12	2.562	-0.015	-0.882

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1498	2.6034	3.4887	4.9076	3.1253	3.1253	3.5385	3.5385	5.6493	5.2453	5.2453
C2	1.1498		1.4537	2.4866	3.8219	2.0739	2.0739	2.7195	2.7195	4.6389	4.1390	4.1390
C3	2.6034	1.4537		1.5294	2.5202	1.0940	1.0940	2.1492	2.1492	3.4730	2.7848	2.7848
C4	3.4887	2.4866	1.5294		1.5177	2.1678	2.1678	1.0924	1.0924	2.1627	2.1687	2.1687
C5	4.9076	3.8219	2.5202	1.5177		2.7637	2.7637	2.1562	2.1562	1.0907	1.0927	1.0927
H6	3.1253	2.0739	1.0940	2.1678	2.7637		1.7553	2.5091	3.0608	3.7671	2.5797	3.1229
H7	3.1253	2.0739	1.0940	2.1678	2.7637	1.7553		3.0608	2.5091	3.7671	3.1229	2.5797
H8	3.5385	2.7195	2.1492	1.0924	2.1562	2.5091	3.0608		1.7504	2.4969	2.5192	3.0717
H9	3.5385	2.7195	2.1492	1.0924	2.1562	3.0608	2.5091	1.7504		2.4969	3.0717	2.5192
H10	5.6493	4.6389	3.4730	2.1627	1.0907	3.7671	3.7671	2.4969	2.4969		1.7629	1.7629
H11	5.2453	4.1390	2.7848	2.1687	1.0927	2.5797	3.1229	2.5192	3.0717	1.7629		1.7648
H12	5.2453	4.1390	2.7848	2.1687	1.0927	3.1229	2.5797	3.0717	2.5192	1.7629	1.7648

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.187	C2	C3	C4	112.914
C2	C3	H6	108.157	C2	C3	H7	108.157
C3	C4	C5	111.598	C3	C4	H8	108.973
C3	C4	H9	108.973	C4	C3	H6	110.345
C4	C3	H7	110.345	C4	C5	H10	110.956
C4	C5	H11	111.319	C4	C5	H12	111.319
C5	C4	H8	110.332	C5	C4	H9	110.332
H6	C3	H7	106.694	H8	C4	H9	106.485
H10	C5	H11	107.681	H10	C5	H12	107.681
H11	C5	H12	107.709

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)

using model chemistry: PBE1PBE/aug-cc-pVTZ

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	-0.554
2	C	0.130
3	C	-0.065
4	C	-0.209
5	C	-0.789
6	H	0.227
7	H	0.227
8	H	0.182
9	H	0.182
10	H	0.215
11	H	0.227
12	H	0.227

	x	y	z	Total
	4.302	0.020	0.000	4.302
CHELPG
AIM
ESP

	x	y	z
x	10.421	-0.365	0.000
y	-0.365	7.100	0.000
z	0.000	0.000	6.589

<r²>	158.194
(<r²>)^1/2	12.578

All results from a given calculation for CH3CH2CH2CN (Butanenitrile)

using model chemistry: PBE1PBE/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)