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	hartrees
Energy at 0K	-210.113236
Energy at 298.15K	-210.120707
HF Energy	-210.113236
Nuclear repulsion energy	154.158640

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3160	3023	20.13
2	A'	3102	2967	15.02
3	A'	3081	2948	1.01
4	A'	3076	2942	15.65
5	A'	2380	2277	5.10
6	A'	1567	1499	9.40
7	A'	1551	1484	4.89
8	A'	1526	1460	7.04
9	A'	1466	1403	8.18
10	A'	1398	1338	3.13
11	A'	1347	1289	1.84
12	A'	1139	1090	8.88
13	A'	1052	1006	0.13
14	A'	977	934	1.98
15	A'	900	861	3.66
16	A'	580	555	1.89
17	A'	364	348	0.09
18	A'	184	176	4.16
19	A"	3162	3025	32.16
20	A"	3136	3001	1.62
21	A"	3118	2983	0.59
22	A"	1567	1499	12.76
23	A"	1369	1309	0.00
24	A"	1310	1253	0.00
25	A"	1173	1122	0.63
26	A"	911	872	0.48
27	A"	766	732	7.07
28	A"	465	444	0.06
29	A"	248	237	0.01
30	A"	103	98	3.47

Atom	x (Å)	y (Å)	z (Å)
N1	-2.602	0.384	0.000
C2	-1.447	0.501	0.000
C3	0.000	0.631	0.000
C4	0.710	-0.740	0.000
C5	2.231	-0.553	0.000
H6	0.307	1.202	0.883
H7	0.307	1.202	-0.883
H8	0.397	-1.304	0.883
H9	0.397	-1.304	-0.883
H10	2.739	-1.520	0.000
H11	2.552	0.001	0.886
H12	2.552	0.001	-0.886

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1609	2.6136	3.4975	4.9228	3.1483	3.1483	3.5523	3.5523	5.6703	5.2431	5.2431
C2	1.1609		1.4527	2.4886	3.8259	2.0852	2.0852	2.7268	2.7268	4.6484	4.1259	4.1259
C3	2.6136	1.4527		1.5446	2.5258	1.0954	1.0954	2.1636	2.1636	3.4829	2.7736	2.7736
C4	3.4975	2.4886	1.5446		1.5324	2.1713	2.1713	1.0930	1.0930	2.1738	2.1743	2.1743
C5	4.9228	3.8259	2.5258	1.5324		2.7496	2.7496	2.1696	2.1696	1.0921	1.0937	1.0937
H6	3.1483	2.0852	1.0954	2.1713	2.7496		1.7666	2.5071	3.0667	3.7552	2.5451	3.0999
H7	3.1483	2.0852	1.0954	2.1713	2.7496	1.7666		3.0667	2.5071	3.7552	3.0999	2.5451
H8	3.5523	2.7268	2.1636	1.0930	2.1696	2.5071	3.0667		1.7655	2.5128	2.5194	3.0785
H9	3.5523	2.7268	2.1636	1.0930	2.1696	3.0667	2.5071	1.7655		2.5128	3.0785	2.5194
H10	5.6703	4.6484	3.4829	2.1738	1.0921	3.7552	3.7552	2.5128	2.5128		1.7706	1.7706
H11	5.2431	4.1259	2.7736	2.1743	1.0937	2.5451	3.0999	2.5194	3.0785	1.7706		1.7729
H12	5.2431	4.1259	2.7736	2.1743	1.0937	3.0999	2.5451	3.0785	2.5194	1.7706	1.7729

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.353	C2	C3	C4	112.220
C2	C3	H6	109.025	C2	C3	H7	109.025
C3	C4	C5	110.341	C3	C4	H8	109.022
C3	C4	H9	109.022	C4	C3	H6	109.484
C4	C3	H7	109.484	C4	C5	H10	110.723
C4	C5	H11	110.669	C4	C5	H12	110.669
C5	C4	H8	110.334	C5	C4	H9	110.334
H6	C3	H7	107.485	H8	C4	H9	107.729
H10	C5	H11	108.199	H10	C5	H12	108.199
H11	C5	H12	108.287

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)

using model chemistry: B1B95/3-21G

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	-0.491
2	C	0.351
3	C	-0.485
4	C	-0.421
5	C	-0.608
6	H	0.269
7	H	0.269
8	H	0.236
9	H	0.236
10	H	0.221
11	H	0.212
12	H	0.212

	x	y	z	Total
	3.875	0.044	0.000	3.875
CHELPG
AIM
ESP

	x	y	z
x	8.206	-0.233	0.000
y	-0.233	5.187	0.000
z	0.000	0.000	4.920

<r²>	158.354
(<r²>)^1/2	12.584

All results from a given calculation for CH3CH2CH2CN (Butanenitrile)

using model chemistry: B1B95/3-21G

States and conformations

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)