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	hartrees
Energy at 0K	-211.311642
Energy at 298.15K	-211.318932
HF Energy	-211.311642
Nuclear repulsion energy	153.725859

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3135	3025	20.69
2	A'	3061	2954	21.85
3	A'	3049	2942	2.09
4	A'	3042	2936	21.40
5	A'	2369	2286	12.34
6	A'	1479	1428	6.72
7	A'	1466	1415	1.00
8	A'	1439	1389	4.00
9	A'	1401	1352	2.10
10	A'	1376	1328	2.77
11	A'	1286	1241	3.00
12	A'	1113	1074	2.32
13	A'	1069	1032	0.19
14	A'	977	943	1.62
15	A'	887	856	2.16
16	A'	535	516	0.94
17	A'	348	336	0.05
18	A'	166	160	5.29
19	A"	3127	3018	40.07
20	A"	3106	2998	0.74
21	A"	3087	2979	0.04
22	A"	1470	1419	8.26
23	A"	1315	1269	0.01
24	A"	1244	1200	0.00
25	A"	1112	1073	0.23
26	A"	867	837	0.25
27	A"	747	721	4.76
28	A"	393	380	0.17
29	A"	253	244	0.03
30	A"	101	97	3.82

Atom	x (Å)	y (Å)	z (Å)
N1	-2.612	0.390	0.000
C2	-1.456	0.504	0.000
C3	0.000	0.628	0.000
C4	0.721	-0.728	0.000
C5	2.236	-0.568	0.000
H6	0.292	1.221	0.884
H7	0.292	1.221	-0.884
H8	0.397	-1.304	0.882
H9	0.397	-1.304	-0.882
H10	2.734	-1.549	0.000
H11	2.584	-0.017	0.889
H12	2.584	-0.017	-0.889

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1621	2.6231	3.5156	4.9418	3.1474	3.1474	3.5647	3.5647	5.6874	5.2873	5.2873
C2	1.1621		1.4611	2.5010	3.8440	2.0856	2.0856	2.7353	2.7353	4.6660	4.1689	4.1689
C3	2.6231	1.4611		1.5354	2.5355	1.1035	1.1035	2.1609	2.1609	3.4951	2.8077	2.8077
C4	3.5156	2.5010	1.5354		1.5232	2.1819	2.1819	1.1024	1.1024	2.1745	2.1829	2.1829
C5	4.9418	3.8440	2.5355	1.5232		2.7853	2.7853	2.1679	2.1679	1.1003	1.1023	1.1023
H6	3.1474	2.0856	1.1035	2.1819	2.7853		1.7679	2.5269	3.0829	3.7968	2.6047	3.1511
H7	3.1474	2.0856	1.1035	2.1819	2.7853	1.7679		3.0829	2.5269	3.7968	3.1511	2.6047
H8	3.5647	2.7353	2.1609	1.1024	2.1679	2.5269	3.0829		1.7642	2.5099	2.5368	3.0941
H9	3.5647	2.7353	2.1609	1.1024	2.1679	3.0829	2.5269	1.7642		2.5099	3.0941	2.5368
H10	5.6874	4.6660	3.4951	2.1745	1.1003	3.7968	3.7968	2.5099	2.5099		1.7772	1.7772
H11	5.2873	4.1689	2.8077	2.1829	1.1023	2.6047	3.1511	2.5368	3.0941	1.7772		1.7789
H12	5.2873	4.1689	2.8077	2.1829	1.1023	3.1511	2.6047	3.0941	2.5368	1.7772	1.7789

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.249	C2	C3	C4	113.132
C2	C3	H6	108.018	C2	C3	H7	108.018
C3	C4	C5	111.988	C3	C4	H8	108.905
C3	C4	H9	108.905	C4	C3	H6	110.474
C4	C3	H7	110.474	C4	C5	H10	110.936
C4	C5	H11	111.483	C4	C5	H12	111.483
C5	C4	H8	110.286	C5	C4	H9	110.286
H6	C3	H7	106.459	H8	C4	H9	106.293
H10	C5	H11	107.579	H10	C5	H12	107.579
H11	C5	H12	107.586

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)

using model chemistry: B3PW91/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	-0.140
2	C	-0.078
3	C	-0.030
4	C	-0.109
5	C	-0.080
6	H	0.086
7	H	0.086
8	H	0.059
9	H	0.059
10	H	0.051
11	H	0.048
12	H	0.048

	x	y	z	Total
	4.007	0.028	0.000	4.008
CHELPG
AIM
ESP

	x	y	z
x	9.218	-0.296	0.000
y	-0.296	6.006	0.000
z	0.000	0.000	5.581

<r²>	159.624
(<r²>)^1/2	12.634

All results from a given calculation for CH3CH2CH2CN (Butanenitrile)

using model chemistry: B3PW91/cc-pVDZ

States and conformations

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)