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	hartrees
Energy at 0K	-211.105409
Energy at 298.15K	-211.112575
HF Energy	-211.105409
Nuclear repulsion energy	152.863559

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3061	3044	19.66
2	A'	2986	2969	21.24
3	A'	2969	2952	21.04
4	A'	2967	2949	2.42
5	A'	2276	2262	9.86
6	A'	1431	1423	5.88
7	A'	1417	1409	0.89
8	A'	1388	1380	3.48
9	A'	1351	1343	1.61
10	A'	1325	1318	3.40
11	A'	1242	1234	3.21
12	A'	1077	1071	2.29
13	A'	1043	1037	0.28
14	A'	955	949	1.19
15	A'	860	855	2.31
16	A'	519	516	0.96
17	A'	338	336	0.01
18	A'	160	159	4.56
19	A"	3051	3033	38.44
20	A"	3027	3010	1.46
21	A"	3004	2987	0.42
22	A"	1421	1413	7.71
23	A"	1273	1265	0.01
24	A"	1202	1195	0.00
25	A"	1074	1067	0.22
26	A"	839	834	0.32
27	A"	726	722	4.56
28	A"	380	378	0.03
29	A"	245	244	0.04
30	A"	99	98	3.48

Atom	x (Å)	y (Å)	z (Å)
N1	-2.628	0.387	0.000
C2	-1.459	0.508	0.000
C3	0.000	0.631	0.000
C4	0.724	-0.731	0.000
C5	2.245	-0.569	0.000
H6	0.299	1.227	0.890
H7	0.299	1.227	-0.890
H8	0.397	-1.311	0.888
H9	0.397	-1.311	-0.888
H10	2.751	-1.555	0.000
H11	2.594	-0.013	0.895
H12	2.594	-0.013	-0.895

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1745	2.6389	3.5336	4.9656	3.1720	3.1720	3.5808	3.5808	5.7179	5.3129	5.3129
C2	1.1745		1.4645	2.5109	3.8578	2.0977	2.0977	2.7468	2.7468	4.6880	4.1836	4.1836
C3	2.6389	1.4645		1.5433	2.5458	1.1119	1.1119	2.1726	2.1726	3.5134	2.8189	2.8189
C4	3.5336	2.5109	1.5433		1.5294	2.1930	2.1930	1.1101	1.1101	2.1870	2.1939	2.1939
C5	4.9656	3.8578	2.5458	1.5294		2.7940	2.7940	2.1806	2.1806	1.1078	1.1100	1.1100
H6	3.1720	2.0977	1.1119	2.1930	2.7940		1.7798	2.5404	3.1009	3.8135	2.6090	3.1612
H7	3.1720	2.0977	1.1119	2.1930	2.7940	1.7798		3.1009	2.5404	3.8135	3.1612	2.6090
H8	3.5808	2.7468	2.1726	1.1101	2.1806	2.5404	3.1009		1.7767	2.5271	2.5518	3.1133
H9	3.5808	2.7468	2.1726	1.1101	2.1806	3.1009	2.5404	1.7767		2.5271	3.1133	2.5518
H10	5.7179	4.6880	3.5134	2.1870	1.1078	3.8135	3.8135	2.5271	2.5271		1.7896	1.7896
H11	5.3129	4.1836	2.8189	2.1939	1.1100	2.6090	3.1612	2.5518	3.1133	1.7896		1.7904
H12	5.3129	4.1836	2.8189	2.1939	1.1100	3.1612	2.6090	3.1133	2.5518	1.7896	1.7904

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	178.920	C2	C3	C4	113.163
C2	C3	H6	108.236	C2	C3	H7	108.236
C3	C4	C5	111.898	C3	C4	H8	108.835
C3	C4	H9	108.835	C4	C3	H6	110.311
C4	C3	H7	110.311	C4	C5	H10	111.044
C4	C5	H11	111.455	C4	C5	H12	111.455
C5	C4	H8	110.398	C5	C4	H9	110.398
H6	C3	H7	106.322	H8	C4	H9	106.300
H10	C5	H11	107.592	H10	C5	H12	107.592
H11	C5	H12	107.505

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)

using model chemistry: PBEPBEultrafine/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	-0.117
2	C	-0.094
3	C	-0.011
4	C	-0.079
5	C	-0.053
6	H	0.073
7	H	0.073
8	H	0.046
9	H	0.046
10	H	0.040
11	H	0.038
12	H	0.038

	x	y	z	Total
	3.897	0.022	0.000	3.897
CHELPG
AIM
ESP

	x	y	z
x	9.629	-0.334	0.000
y	-0.334	6.199	0.000
z	0.000	0.000	5.737

<r²>	161.011
(<r²>)^1/2	12.689

All results from a given calculation for CH3CH2CH2CN (Butanenitrile)

using model chemistry: PBEPBEultrafine/cc-pVDZ

States and conformations

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)