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	hartrees
Energy at 0K	-157.220870
Energy at 298.15K	-157.228839
HF Energy	-157.220870
Nuclear repulsion energy	117.369960

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3239	3099	18.02
2	A	3154	3017	3.88
3	A	3141	3005	37.73
4	A	3132	2997	32.17
5	A	3125	2990	30.59
6	A	3085	2952	7.78
7	A	3051	2919	31.46
8	A	3037	2906	26.82
9	A	1731	1656	11.89
10	A	1508	1443	6.89
11	A	1499	1434	7.62
12	A	1483	1419	4.82
13	A	1454	1391	2.70
14	A	1410	1349	3.20
15	A	1348	1289	1.27
16	A	1319	1262	0.99
17	A	1293	1237	0.06
18	A	1203	1151	0.38
19	A	1099	1051	4.15
20	A	1048	1002	5.17
21	A	1035	990	8.89
22	A	988	945	3.45
23	A	949	908	47.45
24	A	869	831	2.33
25	A	797	763	3.62
26	A	659	631	11.28
27	A	433	414	0.77
28	A	314	301	0.56
29	A	233	223	0.03
30	A	108	103	0.08

Atom	x (Å)	y (Å)	z (Å)
C1	1.718	-0.245	-0.294
C2	0.538	0.518	0.308
C3	-0.718	-0.295	0.338
C4	-1.851	0.019	-0.278
H5	-0.668	-1.222	0.908
H6	1.514	-0.522	-1.330
H7	2.628	0.359	-0.276
H8	1.918	-1.164	0.262
H9	0.794	0.818	1.331
H10	0.362	1.441	-0.254
H11	-1.946	0.930	-0.860
H12	-2.725	-0.619	-0.223

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5289	2.5171	3.5787	2.8450	1.0921	1.0923	1.0931	2.1506	2.1638	3.8889	4.4597
C2	1.5289		1.4968	2.5098	2.2011	2.1723	2.1758	2.1770	1.0966	1.0938	2.7751	3.4963
C3	2.5171	1.4968		1.3271	1.0893	2.7957	3.4640	2.7767	2.1239	2.1282	2.1081	2.1091
C4	3.5787	2.5098	1.3271		2.0845	3.5668	4.4916	3.9872	3.1971	2.6302	1.0857	1.0838
H5	2.8450	2.2011	1.0893	2.0845		3.2037	3.8428	2.6664	2.5449	3.0823	3.0645	2.4236
H6	1.0921	2.1723	2.7957	3.5668	3.2037		1.7688	1.7645	3.0657	2.5176	3.7812	4.3828
H7	1.0923	2.1758	3.4640	4.4916	3.8428	1.7688		1.7649	2.4816	2.5109	4.6457	5.4421
H8	1.0931	2.1770	2.7767	3.9872	2.6664	1.7645	1.7649		2.5171	3.0781	4.5361	4.7006
H9	2.1506	1.0966	2.1239	3.1971	2.5449	3.0657	2.4816	2.5171		1.7569	3.5098	4.1063
H10	2.1638	1.0938	2.1282	2.6302	3.0823	2.5176	2.5109	3.0781	1.7569		2.4397	3.7113
H11	3.8889	2.7751	2.1081	1.0857	3.0645	3.7812	4.6457	4.5361	3.5098	2.4397		1.8480
H12	4.4597	3.4963	2.1091	1.0838	2.4236	4.3828	5.4421	4.7006	4.1063	3.7113	1.8480

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.581	C1	C2	H9	108.877
C1	C2	H10	110.072	C2	C1	H6	110.847
C2	C1	H7	111.116	C2	C1	H8	111.162
C2	C3	C4	125.324	C2	C3	H5	115.770
C3	C2	H9	108.981	C3	C2	H10	109.485
C3	C4	H11	121.465	C3	C4	H12	121.719
C4	C3	H5	118.901	H6	C1	H7	108.148
H6	C1	H8	107.698	H7	C1	H8	107.722
H9	C2	H10	106.661	H11	C4	H12	116.816

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

using model chemistry: mPW1PW91/6-311G**

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	-0.336
2	C	-0.255
3	C	-0.153
4	C	-0.221
5	H	0.109
6	H	0.127
7	H	0.122
8	H	0.119
9	H	0.136
10	H	0.124
11	H	0.111
12	H	0.118

	x	y	z	Total
	0.354	0.040	0.096	0.369
CHELPG
AIM
ESP

	x	y	z
x	8.862	-0.092	0.881
y	-0.092	6.024	-0.517
z	0.881	-0.517	5.693

<r²>	102.344
(<r²>)^1/2	10.117

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

using model chemistry: mPW1PW91/6-311G**

States and conformations

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