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	hartrees
Energy at 0K	-210.706174
Energy at 298.15K	-210.713486
HF Energy	-209.995098
Nuclear repulsion energy	158.592337

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3175	3006	20.31
2	A'	3171	3001	34.67
3	A'	3087	2922	14.12
4	A'	3084	2919	4.16
5	A'	2376	2249	0.72
6	A'	1561	1477	11.04
7	A'	1553	1470	7.16
8	A'	1479	1400	4.27
9	A'	1400	1325	6.24
10	A'	1236	1169	2.50
11	A'	1163	1101	5.47
12	A'	965	913	0.40
13	A'	791	749	1.01
14	A'	557	527	1.12
15	A'	364	344	0.23
16	A'	295	279	0.88
17	A'	223	211	2.46
18	A"	3174	3004	12.64
19	A"	3167	2997	0.22
20	A"	3085	2920	14.56
21	A"	1542	1459	3.50
22	A"	1540	1458	0.35
23	A"	1459	1381	5.20
24	A"	1382	1308	0.22
25	A"	1176	1113	1.83
26	A"	1007	953	0.37
27	A"	966	915	1.88
28	A"	570	540	0.03
29	A"	238	225	0.01
30	A"	187	177	4.81

Atom	x (Å)	y (Å)	z (Å)
N1	0.406	-2.188	0.000
C2	0.027	-1.087	0.000
C3	-0.442	0.315	0.000
C4	0.027	1.032	1.274
C5	0.027	1.032	-1.274
H6	-1.540	0.276	0.000
H7	-0.363	2.056	1.285
H8	-0.326	0.515	2.173
H9	1.121	1.077	1.308
H10	-0.363	2.056	-1.285
H11	-0.326	0.515	-2.173
H12	1.121	1.077	-1.308

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1647	2.6428	3.4837	3.4837	3.1404	4.5008	3.5449	3.5895	4.5008	3.5449	3.5895
C2	1.1647		1.4781	2.4724	2.4724	2.0771	3.4179	2.7226	2.7552	3.4179	2.7226	2.7552
C3	2.6428	1.4781		1.5351	1.5351	1.0989	2.1655	2.1850	2.1759	2.1655	2.1850	2.1759
C4	3.4837	2.4724	1.5351		2.5477	2.1560	1.0960	1.0950	1.0958	2.7835	3.5028	2.8046
C5	3.4837	2.4724	1.5351	2.5477		2.1560	2.7835	3.5028	2.8046	1.0960	1.0950	1.0958
H6	3.1404	2.0771	1.0989	2.1560	2.1560		2.4907	2.5003	3.0714	2.4907	2.5003	3.0714
H7	4.5008	3.4179	2.1655	1.0960	2.7835	2.4907		1.7787	1.7782	2.5695	3.7854	3.1438
H8	3.5449	2.7226	2.1850	1.0950	3.5028	2.5003	1.7787		1.7768	3.7854	4.3453	3.8111
H9	3.5895	2.7552	2.1759	1.0958	2.8046	3.0714	1.7782	1.7768		3.1438	3.8111	2.6159
H10	4.5008	3.4179	2.1655	2.7835	1.0960	2.4907	2.5695	3.7854	3.1438		1.7787	1.7782
H11	3.5449	2.7226	2.1850	3.5028	1.0950	2.5003	3.7854	4.3453	3.8111	1.7787		1.7768
H12	3.5895	2.7552	2.1759	2.8046	1.0958	3.0714	3.1438	3.8111	2.6159	1.7782	1.7768

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.496	C2	C3	C4	110.257
C2	C3	C5	110.257	C2	C3	H6	106.490
C3	C4	H7	109.649	C3	C4	H8	111.251
C3	C4	H9	110.481	C3	C5	H10	109.649
C3	C5	H11	111.251	C3	C5	H12	110.481
C4	C3	C5	112.160	C4	C3	H6	108.746
C5	C3	H6	108.746	H7	C4	H8	108.548
H7	C4	H9	108.447	H8	C4	H9	108.396
H10	C5	H11	108.548	H10	C5	H12	108.447
H11	C5	H12	108.396

All results from a given calculation for CH₃CH(CH₃)CN (Propanenitrile, 2-methyl-)

using model chemistry: CCD/6-31G*

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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All results from a given calculation for CH3CH(CH3)CN (Propanenitrile, 2-methyl-)

using model chemistry: CCD/6-31G*

States and conformations

All results from a given calculation for CH₃CH(CH₃)CN (Propanenitrile, 2-methyl-)