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	hartrees
Energy at 0K	-211.330367
Energy at 298.15K	-211.337720
HF Energy	-211.330367
Nuclear repulsion energy	154.483923

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3138	3138	21.88
2	A'	3099	3099	15.42
3	A'	3088	3088	2.96
4	A'	3060	3060	18.21
5	A'	2422	2422	10.80
6	A'	1530	1530	11.34
7	A'	1516	1516	1.87
8	A'	1495	1495	3.85
9	A'	1436	1436	4.97
10	A'	1406	1406	2.47
11	A'	1322	1322	0.64
12	A'	1131	1131	4.07
13	A'	1072	1072	0.11
14	A'	977	977	2.71
15	A'	897	897	2.38
16	A'	549	549	1.08
17	A'	357	357	0.10
18	A'	173	173	6.09
19	A"	3151	3151	30.65
20	A"	3135	3135	7.46
21	A"	3118	3118	1.18
22	A"	1521	1521	11.39
23	A"	1348	1348	0.01
24	A"	1283	1283	0.08
25	A"	1149	1149	0.32
26	A"	890	890	0.16
27	A"	758	758	4.47
28	A"	405	405	0.29
29	A"	244	244	0.01
30	A"	106	106	4.29

Atom	x (Å)	y (Å)	z (Å)
N1	-2.598	0.365	0.000
C2	-1.457	0.491	0.000
C3	0.000	0.631	0.000
C4	0.717	-0.726	0.000
C5	2.231	-0.545	0.000
H6	0.287	1.215	0.879
H7	0.287	1.215	-0.879
H8	0.402	-1.296	0.877
H9	0.402	-1.296	-0.877
H10	2.741	-1.509	0.000
H11	2.562	0.007	0.883
H12	2.562	0.007	-0.883

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1482	2.6118	3.4896	4.9141	3.1334	3.1334	3.5394	3.5394	5.6587	5.2478	5.2478
C2	1.1482		1.4636	2.4907	3.8306	2.0826	2.0826	2.7233	2.7233	4.6502	4.1435	4.1435
C3	2.6118	1.4636		1.5343	2.5221	1.0935	1.0935	2.1552	2.1552	3.4779	2.7812	2.7812
C4	3.4896	2.4907	1.5343		1.5250	2.1731	2.1731	1.0926	1.0926	2.1709	2.1732	2.1732
C5	4.9141	3.8306	2.5221	1.5250		2.7659	2.7659	2.1632	2.1632	1.0909	1.0929	1.0929
H6	3.1334	2.0826	1.0935	2.1731	2.7659		1.7579	2.5137	3.0662	3.7707	2.5763	3.1212
H7	3.1334	2.0826	1.0935	2.1731	2.7659	1.7579		3.0662	2.5137	3.7707	3.1212	2.5763
H8	3.5394	2.7233	2.1552	1.0926	2.1632	2.5137	3.0662		1.7537	2.5075	2.5233	3.0764
H9	3.5394	2.7233	2.1552	1.0926	2.1632	3.0662	2.5137	1.7537		2.5075	3.0764	2.5233
H10	5.6587	4.6502	3.4779	2.1709	1.0909	3.7707	3.7707	2.5075	2.5075		1.7638	1.7638
H11	5.2478	4.1435	2.7812	2.1732	1.0929	2.5763	3.1212	2.5233	3.0764	1.7638		1.7661
H12	5.2478	4.1435	2.7812	2.1732	1.0929	3.1212	2.5763	3.0764	2.5233	1.7638	1.7661

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.207	C2	C3	C4	112.345
C2	C3	H6	108.195	C2	C3	H7	108.195
C3	C4	C5	111.057	C3	C4	H8	109.097
C3	C4	H9	109.097	C4	C3	H6	110.460
C4	C3	H7	110.460	C4	C5	H10	111.092
C4	C5	H11	111.151	C4	C5	H12	111.151
C5	C4	H8	110.369	C5	C4	H9	110.369
H6	C3	H7	106.997	H8	C4	H9	106.741
H10	C5	H11	107.742	H10	C5	H12	107.742
H11	C5	H12	107.800

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)

using model chemistry: M06-2X/6-311G*

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	-0.272
2	C	0.157
3	C	-0.511
4	C	-0.460
5	C	-0.675
6	H	0.277
7	H	0.277
8	H	0.251
9	H	0.251
10	H	0.243
11	H	0.231
12	H	0.231

	x	y	z	Total
	4.093	0.073	0.000	4.094
CHELPG
AIM
ESP

	x	y	z
x	9.103	-0.226	0.000
y	-0.226	5.952	0.000
z	0.000	0.000	5.534

<r²>	158.610
(<r²>)^1/2	12.594

All results from a given calculation for CH3CH2CH2CN (Butanenitrile)

using model chemistry: M06-2X/6-311G*

States and conformations

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)