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	hartrees
Energy at 0K	-211.105407
Energy at 298.15K	-211.112587
HF Energy	-211.105407
Nuclear repulsion energy	152.852515

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3061	3043	19.72
2	A'	2987	2969	21.11
3	A'	2970	2952	21.02
4	A'	2968	2950	2.61
5	A'	2276	2262	9.85
6	A'	1432	1424	5.82
7	A'	1418	1409	0.92
8	A'	1389	1381	3.56
9	A'	1353	1345	1.53
10	A'	1325	1317	3.39
11	A'	1242	1235	3.29
12	A'	1078	1072	2.23
13	A'	1042	1036	0.29
14	A'	955	950	1.19
15	A'	861	856	2.27
16	A'	518	515	1.00
17	A'	340	338	0.01
18	A'	161	160	4.58
19	A"	3052	3034	38.50
20	A"	3028	3010	1.43
21	A"	3005	2987	0.45
22	A"	1422	1414	7.69
23	A"	1272	1265	0.01
24	A"	1203	1196	0.00
25	A"	1074	1068	0.22
26	A"	840	835	0.31
27	A"	728	724	4.59
28	A"	380	378	0.03
29	A"	251	250	0.03
30	A"	100	99	3.50

Atom	x (Å)	y (Å)	z (Å)
N1	-2.628	0.393	0.000
C2	-1.459	0.508	0.000
C3	0.000	0.629	0.000
C4	0.725	-0.733	0.000
C5	2.245	-0.570	0.000
H6	0.299	1.225	0.890
H7	0.299	1.225	-0.890
H8	0.398	-1.313	0.888
H9	0.398	-1.313	-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		1.1746	2.6389	3.5370	4.9676	3.1708	3.1708	3.5858	3.5858	5.7213	5.3140	5.3140
C2	1.1746		1.4644	2.5122	3.8583	2.0971	2.0971	2.7490	2.7490	4.6891	4.1837	4.1837
C3	2.6389	1.4644		1.5431	2.5453	1.1120	1.1120	2.1727	2.1727	3.5130	2.8184	2.8184
C4	3.5370	2.5122	1.5431		1.5293	2.1928	2.1928	1.1102	1.1102	2.1869	2.1939	2.1939
C5	4.9676	3.8583	2.5453	1.5293		2.7932	2.7932	2.1804	2.1804	1.1078	1.1101	1.1101
H6	3.1708	2.0971	1.1120	2.1928	2.7932		1.7795	2.5406	3.1010	3.8127	2.6081	3.1604
H7	3.1708	2.0971	1.1120	2.1928	2.7932	1.7795		3.1010	2.5406	3.8127	3.1604	2.6081
H8	3.5858	2.7490	2.1727	1.1102	2.1804	2.5406	3.1010		1.7767	2.5269	2.5517	3.1132
H9	3.5858	2.7490	2.1727	1.1102	2.1804	3.1010	2.5406	1.7767		2.5269	3.1132	2.5517
H10	5.7213	4.6891	3.5130	2.1869	1.1078	3.8127	3.8127	2.5269	2.5269		1.7896	1.7896
H11	5.3140	4.1837	2.8184	2.1939	1.1101	2.6081	3.1604	2.5517	3.1132	1.7896		1.7905
H12	5.3140	4.1837	2.8184	2.1939	1.1101	3.1604	2.6081	3.1132	2.5517	1.7896	1.7905

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.094	C2	C3	C4	113.273
C2	C3	H6	108.196	C2	C3	H7	108.196
C3	C4	C5	111.879	C3	C4	H8	108.853
C3	C4	H9	108.853	C4	C3	H6	110.306
C4	C3	H7	110.306	C4	C5	H10	111.044
C4	C5	H11	111.460	C4	C5	H12	111.460
C5	C4	H8	110.392	C5	C4	H9	110.392
H6	C3	H7	106.290	H8	C4	H9	106.296
H10	C5	H11	107.586	H10	C5	H12	107.586
H11	C5	H12	107.505

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)

using model chemistry: PBEPBE/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
	3.898	0.013	0.000	3.898
CHELPG
AIM
ESP

	x	y	z
x	9.631	-0.342	0.000
y	-0.342	6.199	0.000
z	0.000	0.000	5.737

<r²>	161.092
(<r²>)^1/2	12.692

All results from a given calculation for CH3CH2CH2CN (Butanenitrile)

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)