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	hartrees
Energy at 0K	-157.046227
Energy at 298.15K	-157.054067
HF Energy	-157.046227
Nuclear repulsion energy	116.759513

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3143	3108	15.81
2	A	3058	3024	5.07
3	A	3042	3008	34.77
4	A	3038	3004	26.94
5	A	3031	2997	22.51
6	A	2985	2951	8.42
7	A	2964	2931	30.46
8	A	2938	2905	21.98
9	A	1655	1637	15.87
10	A	1452	1436	6.00
11	A	1444	1427	6.91
12	A	1426	1410	4.40
13	A	1403	1388	1.74
14	A	1352	1337	2.04
15	A	1293	1279	1.42
16	A	1274	1260	1.34
17	A	1245	1231	0.17
18	A	1161	1148	0.43
19	A	1055	1043	3.65
20	A	1009	997	3.16
21	A	993	982	11.68
22	A	954	943	2.43
23	A	903	892	42.00
24	A	840	831	2.77
25	A	769	760	3.55
26	A	634	627	10.88
27	A	419	415	0.81
28	A	304	301	0.56
29	A	221	218	0.04
30	A	107	106	0.10

Atom	x (Å)	y (Å)	z (Å)
C1	1.731	-0.240	-0.294
C2	0.538	0.516	0.310
C3	-0.718	-0.303	0.330
C4	-1.865	0.022	-0.274
H5	-0.662	-1.248	0.882
H6	1.537	-0.507	-1.342
H7	2.644	0.370	-0.259
H8	1.929	-1.172	0.256
H9	0.792	0.809	1.343
H10	0.360	1.449	-0.247
H11	-1.967	0.952	-0.839
H12	-2.742	-0.624	-0.225

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5357	2.5280	3.6055	2.8502	1.0988	1.0989	1.0998	2.1591	2.1761	3.9232	4.4900
C2	1.5357		1.4996	2.5217	2.2089	2.1846	2.1865	2.1874	1.1041	1.1011	2.7900	3.5134
C3	2.5280	1.4996		1.3360	1.0966	2.8149	3.4793	2.7870	2.1322	2.1364	2.1211	2.1228
C4	3.6055	2.5217	1.3360		2.0975	3.6051	4.5227	4.0125	3.2088	2.6434	1.0928	1.0904
H5	2.8502	2.2089	1.0966	2.0975		3.2144	3.8535	2.6661	2.5613	3.0976	3.0835	2.4380
H6	1.0988	2.1846	2.8149	3.6051	3.2144		1.7796	1.7746	3.0819	2.5323	3.8291	4.4246
H7	1.0989	2.1865	3.4793	4.5227	3.8535	1.7796		1.7759	2.4878	2.5265	4.6838	5.4774
H8	1.0998	2.1874	2.7870	4.0125	2.6661	1.7746	1.7759		2.5293	3.0957	4.5701	4.7276
H9	2.1591	1.1041	2.1322	3.2088	2.5613	3.0819	2.4878	2.5293		1.7676	3.5207	4.1236
H10	2.1761	1.1011	2.1364	2.6434	3.0976	2.5323	2.5265	3.0957	1.7676		2.4519	3.7310
H11	3.9232	2.7900	2.1211	1.0928	3.0835	3.8291	4.6838	4.5701	3.5207	2.4519		1.8606
H12	4.4900	3.5134	2.1228	1.0904	2.4380	4.4246	5.4774	4.7276	4.1236	3.7310	1.8606

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.782	C1	C2	H9	108.646
C1	C2	H10	110.141	C2	C1	H6	110.954
C2	C1	H7	111.098	C2	C1	H8	111.117
C2	C3	C4	125.468	C2	C3	H5	115.725
C3	C2	H9	109.003	C3	C2	H10	109.509
C3	C4	H11	121.368	C3	C4	H12	121.724
C4	C3	H5	118.803	H6	C1	H7	108.147
H6	C1	H8	107.634	H7	C1	H8	107.741
H9	C2	H10	106.557	H11	C4	H12	116.908

All results from a given calculation for CH₂CHCH₂CH₃ (1-Butene)

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

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	C	-0.695
2	C	-0.038
3	C	-0.233
4	C	-0.829
5	H	0.370
6	H	0.222
7	H	0.175
8	H	0.200
9	H	0.162
10	H	0.150
11	H	0.210
12	H	0.307

	x	y	z	Total
	0.431	0.073	0.109	0.450
CHELPG
AIM
ESP

	x	y	z
x	10.323	-0.148	0.602
y	-0.148	7.342	-0.218
z	0.602	-0.218	7.103

<r²>	103.719
(<r²>)^1/2	10.184

All results from a given calculation for CH2CHCH2CH3 (1-Butene)

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH₂CHCH₂CH₃ (1-Butene)