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	hartrees
Energy at 0K	-211.158494
Energy at 298.15K	-211.165784
HF Energy	-210.920642
Nuclear repulsion energy	153.327803

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3147	3014	23.82
2	A'	3076	2946	24.61
3	A'	3067	2938	0.99
4	A'	3057	2928	21.39
5	A'	2292	2195	2.58
6	A'	1499	1435	5.26
7	A'	1484	1421	0.87
8	A'	1462	1400	3.02
9	A'	1417	1357	1.26
10	A'	1390	1331	2.59
11	A'	1301	1246	4.14
12	A'	1122	1074	1.64
13	A'	1070	1025	0.16
14	A'	970	929	1.74
15	A'	888	850	1.77
16	A'	527	505	0.84
17	A'	348	333	0.04
18	A'	165	158	5.13
19	A"	3141	3008	46.92
20	A"	3122	2990	0.48
21	A"	3105	2974	0.00
22	A"	1489	1426	7.26
23	A"	1328	1272	0.03
24	A"	1260	1206	0.00
25	A"	1127	1080	0.09
26	A"	875	838	0.22
27	A"	753	721	3.22
28	A"	384	367	0.19
29	A"	254	243	0.02
30	A"	102	98	3.67

Atom	x (Å)	y (Å)	z (Å)
N1	-2.625	0.363	0.000
C2	-1.462	0.493	0.000
C3	0.000	0.633	0.000
C4	0.727	-0.723	0.000
C5	2.245	-0.549	0.000
H6	0.289	1.223	0.885
H7	0.289	1.223	-0.885
H8	0.409	-1.300	0.883
H9	0.409	-1.300	-0.883
H10	2.753	-1.525	0.000
H11	2.583	0.006	0.890
H12	2.583	0.006	-0.890

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1700	2.6389	3.5239	4.9550	3.1648	3.1648	3.5706	3.5706	5.6997	5.2959	5.2959
C2	1.1700		1.4689	2.5047	3.8512	2.0938	2.0938	2.7378	2.7378	4.6733	4.1709	4.1709
C3	2.6389	1.4689		1.5385	2.5373	1.1024	1.1024	2.1636	2.1636	3.4976	2.8033	2.8033
C4	3.5239	2.5047	1.5385		1.5279	2.1822	2.1822	1.1019	1.1019	2.1785	2.1835	2.1835
C5	4.9550	3.8512	2.5373	1.5279		2.7837	2.7837	2.1716	2.1716	1.0999	1.1019	1.1019
H6	3.1648	2.0938	1.1024	2.1822	2.7837		1.7700	2.5254	3.0829	3.7951	2.5970	3.1455
H7	3.1648	2.0938	1.1024	2.1822	2.7837	1.7700		3.0829	2.5254	3.7951	3.1455	2.5970
H8	3.5706	2.7378	2.1636	1.1019	2.1716	2.5254	3.0829		1.7666	2.5151	2.5362	3.0946
H9	3.5706	2.7378	2.1636	1.1019	2.1716	3.0829	2.5254	1.7666		2.5151	3.0946	2.5362
H10	5.6997	4.6733	3.4976	2.1785	1.0999	3.7951	3.7951	2.5151	2.5151		1.7786	1.7786
H11	5.2959	4.1709	2.8033	2.1835	1.1019	2.5970	3.1455	2.5362	3.0946	1.7786		1.7798
H12	5.2959	4.1709	2.8033	2.1835	1.1019	3.1455	2.5970	3.0946	2.5362	1.7786	1.7798

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.066	C2	C3	C4	112.761
C2	C3	H6	108.184	C2	C3	H7	108.184
C3	C4	C5	111.675	C3	C4	H8	108.934
C3	C4	H9	108.934	C4	C3	H6	110.351
C4	C3	H7	110.351	C4	C5	H10	110.949
C4	C5	H11	111.233	C4	C5	H12	111.233
C5	C4	H8	110.288	C5	C4	H9	110.288
H6	C3	H7	106.794	H8	C4	H9	106.574
H10	C5	H11	107.765	H10	C5	H12	107.765
H11	C5	H12	107.732

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)

using model chemistry: B2PLYP/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	-0.102
2	C	-0.113
3	C	0.004
4	C	-0.072
5	C	-0.034
6	H	0.069
7	H	0.069
8	H	0.041
9	H	0.041
10	H	0.036
11	H	0.032
12	H	0.032

	x	y	z	Total
	3.892	0.074	0.000	3.892
CHELPG
AIM
ESP

	x	y	z
x	9.063	-0.251	0.000
y	-0.251	5.971	0.000
z	0.000	0.000	5.579

<r²>	160.499
(<r²>)^1/2	12.669

All results from a given calculation for CH3CH2CH2CN (Butanenitrile)

using model chemistry: B2PLYP/cc-pVDZ

States and conformations

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)